IMPPAT Phytochemical information: 
1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Summary

SMILES: CC1C(C)(O)CCC2C1(C)CCCC2(C)C
InChI: InChI=1S/C15H28O/c1-11-14(4)9-6-8-13(2,3)12(14)7-10-15(11,5)16/h11-12,16H,6-10H2,1-5H3
InChIKey: XSGDPVPUQBOYGK-UHFFFAOYSA-N
DeepSMILES: CCCC)O)CCCC6C)CCCC6C)C
Scaffold Graph/Node/Bond level: C1CCC2CCCCC2C1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Drimane sesquiterpenoids
Synonymous chemical names:
driman-8-ol
External chemical identifiers:
CID:CID_15241251; SureChEMBL:SCHEMBL12794160
Chemical structure download


1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 224.39
Log P RDKit 4
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
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 0.659151


1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.42
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No