IMPPAT Phytochemical information: 
1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone

1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
Summary

SMILES: COC1=C2CCCCC2CCC1=O
InChI: InChI=1S/C11H16O2/c1-13-11-9-5-3-2-4-8(9)6-7-10(11)12/h8H,2-7H2,1H3
InChIKey: BNANBAKHPCHNTA-UHFFFAOYSA-N
DeepSMILES: COC=CCCCCC6CCC%10=O
Scaffold Graph/Node/Bond level: O=C1C=C2CCCCC2CC1
Scaffold Graph/Node level: OC1CCC2CCCCC2C1
Scaffold Graph level: CC1CCC2CCCCC2C1
Functional groups: COC(=C(C)C)C(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
Synonymous chemical names:
1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
External chemical identifiers:
CID:CID_534313
Chemical structure download


1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 180.25
Log P RDKit 2.44
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.619184


1-Methoxy-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.92
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No