IMPPAT Phytochemical information: 
1,2,5,5,8a-Pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol

1,2,5,5,8a-Pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
Summary

SMILES: CC1CC=C2C(C1(C)O)(C)CCCC2(C)C
InChI: InChI=1S/C15H26O/c1-11-7-8-12-13(2,3)9-6-10-14(12,4)15(11,5)16/h8,11,16H,6-7,9-10H2,1-5H3
InChIKey: GKVOSYCVNKHQSI-UHFFFAOYSA-N
DeepSMILES: CCCC=CCC6C)O))C)CCCC6C)C
Scaffold Graph/Node/Bond level: C1=C2CCCCC2CCC1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: CO; CC=C(C)C
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
Synonymous chemical names:
1,2,5,5,8a-pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
External chemical identifiers:
CID:CID_585258
Chemical structure download


1,2,5,5,8a-Pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 222.37
Log P RDKit 3.92
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 3
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.87
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1,2,5,5,8a-Pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-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 0.615885


1,2,5,5,8a-Pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
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 -4.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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