Propranolol
PubChem CID: 4946
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| Compound Synonyms | propranolol, 525-66-6, Propanolol, beta-Propranolol, Betalong, Euprovasin, Proprasylyt, Reducor, Propanalol, Anapriline, Propanix, propranololo, Corpendol, Sawatal, dl-propranolol, Sumial, Inderal, Racemic propranolol, Propranololum, D,L-Propranolol, (+-)-Propranolol, 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol, racemic-Propranolol, .beta.-Propranolol, CCRIS 3082, 1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol, 1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol, Propanolol [INN-Spanish], UNII-9Y8NXQ24VQ, Propranololum [INN-Latin], 1-Isopropylamino-3-(naphthalen-1-yloxy)-propan-2-ol, EINECS 208-378-0, EINECS 235-867-6, 9Y8NXQ24VQ, hemangiol, 1-Isopropylamino-3-(1-naphthyloxy)-2-propanol, Bedranol, CHEBI:8499, 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (+/-)-propranolol, 2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, CHEMBL27, rac-Propanolol, AY-64043-, Betadren, DTXSID6023525, 2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-, (+-)-, 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, Inderex, Inderol, Pranolol, Propranolol (INN), (1)-1-(Isopropylamino)-3-(naphthyloxy)propan-2-ol, 13013-17-7, 1-(naphthalen-1-yloxy)-3-(propan-2-ylamino)propan-2-ol, PROPRANOLOL [INN], 2-Propanol, 1-((1-methylethyl)amino)-3-(1-naphthalenyloxy)-, (+-)-, Inderal hydrochloride, Propanolol (INN-Spanish), Propranololum (INN-Latin), Propranololo [DCIT], 3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol, Propranalol, 1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol, Propranolol [INN:BAN], AY 20694, b-Propranolol, Propranolol (TN), Dociton (Salt/Mix), Inderal (Salt/Mix), Obsidan (Salt/Mix), Propanolol,(+/-), PROPRANOLOL, d, Avlocardyl (Salt/Mix), beta-Propranolol, Dociton, PROPANOLOL(-), PROPRANOLOL [MI], Prestwick0_000952, Prestwick1_000952, Prestwick2_000952, Prestwick3_000952, PROPRANOLOL,(+), PROPRANOLOL,(-), Spectrum2_001301, Spectrum2_001699, Spectrum3_000883, Spectrum3_001071, Spectrum4_000974, Spectrum4_001222, Spectrum5_000751, (.+/-.)-Propranolol, PROPRANOLOL [VANDF], SCHEMBL3955, (S)-1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol, 3-[(methylethyl)amino]-1-naphthyloxypropan-2-ol, Lopac0_000896, Oprea1_304193, BSPBio_000944, BSPBio_002682, CBDivE_006180, GTPL564, KBioGR_001347, KBioGR_001684, KBioGR_002515, KBioSS_002523, PROPRANOLOL [WHO-DD], DivK1c_000023, SPBio_001361, SPBio_001658, SPBio_003093, (+)-Propranolol hydrochloride, (R)-(+)-Propranolol hydrochloride, 1-(Isopropylamino)-3-(naphthalen-1-yloxy)propan-2-ol, BPBio1_001040, DTXCID903525, ICI 45520 (Salt/Mix), NSC 91523 (Salt/Mix), SCHEMBL12264958, BDBM25761, HY-B0573B, KBio1_000023, KBio2_002515, KBio2_005083, KBio2_007651, KBio3_001766, KBio3_001902, KBio3_002993, C07AA05, cMAP_000071, NINDS_000023, (A+/-)-Propranolol hydrochloride, [2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine, Bio1_000367, Bio1_000856, Bio1_001345, HMS2090L21, HMS3428G03, ALBB-023324, BCP26001, BCP31343, YDA89723, BBL023437, PDSP1_000767, PDSP1_001607, PDSP1_001608, PDSP2_000755, PDSP2_001591, PDSP2_001592, STK735510, AKOS000588816, AKOS016050338, CCG-103643, DB00571, FE-0204, FP27655, SDCCGSBI-0050871.P004, IDI1_000023, NCGC00015798-04, NCGC00015798-05, NCGC00015798-06, NCGC00015798-07, NCGC00015798-08, NCGC00015798-09, NCGC00015798-15, NCGC00015798-19, NCGC00024690-02, NCGC00024690-03, DA-57114, SBI-0050871.P003, AB00053537, CS-0069968, NS00000196, EN300-40731, C07407, D08443, G60902, AB00053537-10, AB00053537_11, AB00053537_12, 1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol, L000679, Q423364, 1(-alpha-naphthoxy)-3-(iso-propylamino)-2-propanol, 1-(alpha-naphthoxy)-3-(iso-propylamino)-2-propanol, 1-(alpha-naphthoxy)-3-(isopropylamino)-2-propanol, 1-(isopropylamino)-3-naphthalen-1-yloxy-propan-2-ol, BRD-A10070317-003-06-9, BRD-A10070317-003-17-6, BRD-A10070317-003-28-3, BRD-A10070317-003-29-1, BRD-A10070317-003-30-9, 1-((1-Methylethyl)amino)-3-(1-naphthyloxy)-2-propanol, 1-(1-Naphthyloxy)-2-hydroxy-3-(isopropylamino)propane, F0001-3681, 1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol, 1[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol hydrochloride, Angilol, Apsolol, (+/-)-Propranolol hydrochloride, 208-378-0 |
|---|---|
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Description | A widely used non-cardioselective beta-adrenergic antagonist. Propranolol is used in the treatment or prevention of many disorders including acute myocardial infarction, arrhythmias, angina pectoris, hypertension, hypertensive emergencies, hyperthyroidism, migraine, pheochromocytoma, menopause, and anxiety. --PubChem, Propranolol is a highly lipophilic drug achieving high concentrations in the brain. The duration of action of a single oral dose is longer than the half-life indicates and may be up to 12 hours, if the single dose is high enough (e.g. 80 mg). Effective plasma concentrations are between 10-100 ng/mL. -- Wikipedia, It was the first successful beta blocker developed. Propranolol is commonly marketed by Wyeth under the trade name Inderal. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 257.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P07741, Q01432, Q01433, P23109, P08588, P07550, P28222, P08908 |
| Uniprot Id | P02768, P07550, P08588, P54833, P13945, P26255, P19327, P28564, B0FL73, Q8K4Z4, P18089, P18090, P10608, P28222, P43140, P61169, Q28998, Q28997, P19020, P08183, P10635, n.a., Q92887, O15245, B9W4V6, Q96KQ7, O15296, P21728, Q99700, O89049, P22309, O60656, P36537, P06133, P16662, P05177, P28223, P41595, P28335, P50406, P31645, Q99720, Q14973, O94956, Q9NPD5, Q9Y6L6, Q9NUW8, P15289, Q14524, O35505, Q12809, Q13936, P20813, P10632, O70127, P51589, P11712, O95342, Q06278, P33261, P08684, P08908, P34969, P29274, P0DMS8, P35348, P08913, P18825, P30556, P37288, P32238, P20309, P11229, P08172, P14416, P25101, P41143, P41145, P35372, O15438, O15439, P34913, P34971, P0DTD1 |
| Iupac Name | 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Target Id | NPT225, NPT668, NPT110, NPT613, NPT226, NPT227, NPT208, NPT290, NPT291, NPT292, NPT294, NPT295, NPT296, NPT748, NPT2856, NPT98, NPT2691, NPT92 |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Molecular Formula | C16H21NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQHHHDLHHXJYJD-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.301 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 3.143 |
| Synonyms | 1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol, 1-(Isopropylamino)-3-(1-naphthyloxy)propan-2-ol, b-Propranolol, beta-Propranolol, Dociton, Euprovasin, Propanalol, Propanix, Propanolol, Propranololo, Propranololum, β-propranolol |
| Substituent Name | Naphthalene, Alkyl aryl ether, Secondary alcohol, 1,2-aminoalcohol, Secondary amine, Ether, Secondary aliphatic amine, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Alcohol, Aromatic homopolycyclic compound |
| Compound Name | Propranolol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 259.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 259.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.318837484210526 |
| Inchi | InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 |
| Smiles | CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asimina Triloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all