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Gentianidine

PubChem CID: 362908

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Compound Synonyms Gentianidine, 2202-12-2, 6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one, 35G857GZ2P, UNII-35G857GZ2P, NSC627383, NSC-627383, 6-Methyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one, 6-Methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one, 1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-6-methyl-, DTXSID90176485, SCHEMBL4075386, CHEMBL2007415, DTXCID0098976, CHEBI:229127, 3-methyl-8-oxa-4-azabicyclo[4.4.0]deca-2,4,11-trien-7-one, AKOS006327911, NCI60_008704, DB-082952, Q27256464, NICOTINIC ACID, 4-(2-HYDROXYETHYL)-6-METHYL-, delta-LACTONE, NICOTINIC ACID, 4-(2-HYDROXYETHYL)-6-METHYL-, .DELTA.-LACTONE
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 39.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC2CCCCC12
Np Classifier Class Pyridine alkaloids
Deep Smiles Ccncccc6)CCOC6=O
Heavy Atom Count 12.0
Classyfire Class Pyranopyridines
Scaffold Graph Node Level OC1OCCC2CCNCC21
Isotope Atom Count 0.0
Molecular Complexity 193.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.1
Gsk 4 400 Rule True
Molecular Formula C9H9NO2
Scaffold Graph Node Bond Level O=C1OCCc2ccncc21
Prediction Swissadme 0.0
Inchi Key KFJQLAOTTSPBMT-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -1.351
Rotatable Bond Count 0.0
Logd 0.956
Synonyms gentianidine
Esol Class Very soluble
Functional Groups cC(=O)OC, cnc
Compound Name Gentianidine
Prediction Hob Swissadme 0.0
Exact Mass 163.063
Formal Charge 0.0
Monoisotopic Mass 163.063
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 163.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.9398912
Inchi InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3
Smiles CC1=CC2=C(C=N1)C(=O)OCC2
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Nicotinic acid alkaloids