Cotinine
PubChem CID: 854019
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| Compound Synonyms | cotinine, (-)-Cotinine, 486-56-6, (S)-Cotinine, Cotinina, S-(-)-Cotinine, Cotinine [INN], Cotininum, (S)-(-)-Cotinine, Cotinine (-), (S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one, (5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one, Cotininum [INN-Latin], Cotinina [INN-Spanish], UNII-K5161X06LL, (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one, (S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone, CCRIS 7625, DTXSID1047576, CHEBI:68641, HSDB 7805, 2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (5S)-, K5161X06LL, COTININE [HSDB], COTININE [MI], EINECS 207-634-9, MFCD00077696, NIH 10498, n-methyl-2-(3-pyridyl)-5-pyrrolidone, BRN 0083099, 2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)-, DTXCID9027576, 5-24-02-00504 (Beilstein Handbook Reference), NICOTINE IMPURITY C [EP IMPURITY], Cotininum (INN-Latin), Cotinina (INN-Spanish), (-)-Cotinine 100 microg/mL in Acetonitrile, (S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone, S(-)-1-Methyl-5-(3-pyridyl)-2-pyrrolidone, NICOTINE RESINATE IMPURITY C [EP IMPURITY], (-)-1-METHYL-5-(3-PYRIDYL)-2-PYRROLIDINONE, (5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one, BRD4010, NICOTINE DITARTRATE DIHYDRATE IMPURITY C [EP IMPURITY], BRD-4010, (5S)-1-Methyl-5-(pyridin-3-yl)pyrrolidin-2-one ((-)-Cotinine), NICOTINE IMPURITY C (EP IMPURITY), SMR000449278, S-(-)-Cotinine (1.0 mg/mL in Methanol), NICOTINE RESINATE IMPURITY C (EP IMPURITY), SR-01000075768, NICOTINE DITARTRATE DIHYDRATE IMPURITY C (EP IMPURITY), COTININE(15% OF THE DOSE), NCGC00093739-04, Cotininum (Latin), CAS-486-56-6, Prestwick_134, (-)-Cotinine, (S)-Cotinine, NIH-10498, Cotinine (Standard), Spectrum_001984, Prestwick0_000082, Prestwick1_000082, Prestwick2_000082, Prestwick3_000082, Spectrum3_000700, Spectrum4_001793, Spectrum5_000465, bmse000577, (-)-Cotinine, 98%, (5S)-1-methyl-5-(3-pyridyl)pyrrolidin-2-one, (5S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone, Lopac0_000285, SCHEMBL49060, BSPBio_000004, BSPBio_002459, KBioGR_002368, KBioSS_002550, MLS000758262, MLS001423950, NIH 10498(Cotinine)?, DivK1c_000861, SPECTRUM1500208, SPBio_001943, (-)-Cotinine, >=98%, BPBio1_000006, CHEMBL578211, MEGxp0_001870, ACon1_000202, HY-B1178R, KBio1_000861, KBio2_002541, KBio2_005109, KBio2_007677, KBio3_001679, NINDS_000861, US8609708, 91 Cotinine, HMS1568A06, HMS1920A14, HMS2051A15, HMS2091G22, HMS2095A06, HMS2232F15, HMS3260J12, Pharmakon1600-01500208, (-)-Cotinine, analytical standard, HY-B1178, Tox21_111219, Tox21_300615, Tox21_500285, BBL102262, BDBM50370573, NSC756704, s9339, STL556061, AKOS007930814, Tox21_111219_1, (-)-Cotinine 1.0 mg/ml in Methanol, CCG-100799, CS-4787, FC20565, LP00285, NC00049, NSC-756704, SDCCGMLS-0066565.P001, SDCCGSBI-0050273.P004, IDI1_000861, NC01 - Nicotine and Cotinine in Urine, NCGC00093739-08, NCGC00093739-13, NCGC00093739-20, NCGC00254396-01, NCGC00260970-01, 1ST10040, AC-35718, AS-50387, SBI-0050273.P003, EU-0100285, NS00010263, C 5923, P10066, AB00053721_08, (5S)-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one, A827581, Q421177, SR-01000075768-1, SR-01000075768-5, SR-01000075768-6, BRD-K94144010-001-04-8, BRD-K94144010-001-05-5, BRD-K94144010-001-09-7, BRD-K94144010-001-13-9, 2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)-(9CI), (5S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone, (S)-(-)-1-Methyl-5-(3-pyridiyl)-2-pyrrolidinone, (-)-Cotinine, 207-634-9, U5H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCCC2)C1 |
| Np Classifier Class | Pyridine alkaloids, Pyrrolidine alkaloids |
| Deep Smiles | O=CCC[C@H]N5C))ccccnc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCCNC2)N1 |
| Classyfire Subclass | Pyrrolidinylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P05177, P11509, P20852, Q96QE3, P49798, P39748, O42275, P81908, A9XFY4, Q7YWJ9, Q9NPD5, Q9Y6L6, n.a., P54803, P0DTD1, P12390, P17252, O76074, P22303, P49146, P25103, P25101, P30411, P30556, P21731, Q9Y271, Q15722, Q12809, O60840, Q5BJF2, Q99720, P34969, Q13639, P46098, P28223, P28335, P28221, P08908, P31645, P35372, P08912, P08173, P08172, P20309, P11229, Q9Y5N1, P25021, P35367, Q9UBS5, P14867, P21917, P14416, P35462, P21728, Q01959, P07550, P08588, P18825, P18089, P30542, P08913, P35368, P35348, P29274 |
| Iupac Name | (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT208, NPT240 |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12N2O |
| Scaffold Graph Node Bond Level | O=C1CCC(c2cccnc2)N1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UIKROCXWUNQSPJ-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | 0.675 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.432 |
| Synonyms | cotinine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, cnc |
| Compound Name | Cotinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 176.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.0064962615384616 |
| Inchi | InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 |
| Smiles | CN1[C@@H](CCC1=O)C2=CN=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids, Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all