Homatropine
PubChem CID: 5282593
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | HOMATROPINE, 87-00-3, Homatropin, Homoatropine, Mandelyltropeine, DL-HOMATROPINE, 8QS6WCL55Z, Homotropine, Mandelytropeine, CHEBI:5747, DTXSID6044014, 1aH,3aH-Tropan-3a-ol mandelate (ester) hydrobromide, Mandelic acid, 3d-tropanyl ester, Omatropina, Methylhomatropinum, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate, Omatropina [DCIT], 3alpha-Tropylmandelat, Tropinmandelsaeureester, NCGC00179630-03, Homatropine [INN:BAN], DL-Mandelsaeure-tropylester, UNII-8QS6WCL55Z, Tropine, mandelate (ester), s ethyl, EINECS 201-716-8, (+-)-Homatropine, BRN 0087959, HOMATROPINE [MI], Prestwick0_000062, Prestwick1_000062, Prestwick2_000062, Prestwick3_000062, (RS)-3alpha(1alphaH,5alphaH)-Tropanylmandelat, HOMATROPINE [VANDF], HOMATROPINE [MART.], SCHEMBL23969, BSPBio_000243, HOMATROPINE [WHO-DD], 5-21-01-00234 (Beilstein Handbook Reference), SPBio_002164, BPBio1_000269, MEGxp0_001876, CHEMBL1618018, SCHEMBL15275620, ACon1_000253, CHEBI:91858, DTXCID00809535, DTXSID00858826, (1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate, ZTVIKZXZYLEVOL-DGKWVBSXSA-N, ZTVIKZXZYLEVOL-MCOXGKPRSA-N, HY-B0547, Tox21_113104, AC-1301, DB11181, FS-6780, CAS-87-00-3, NCGC00179630-01, NCGC00179630-02, PD006610, CS-0009509, NS00010367, C07814, AB00694561_08, EN300-18536062, Q1038115, BRD-A74975734-004-02-4, BRD-A74975734-004-10-7, HOMATROPINE HYDROBROMIDE IMPURITY A [EP IMPURITY], 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, mandelate (ester), HOMATROPINE METHYLBROMIDE IMPURITY B [EP IMPURITY], (3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate, BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(.2.1)OCT-3-YL ESTER, 16175-57-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CCC(C2)C1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OCcccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)N5C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO3 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTVIKZXZYLEVOL-DGKWVBSXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -1.554 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.887 |
| Synonyms | homatropine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Homatropine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7210575999999995 |
| Inchi | InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15? |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients