IMPPAT Phytochemical information: 
p-Mentha-1,5-dien-8-ol
p-Mentha-1,5-dien-8-ol
Summary

SMILES: CC1=CCC(C=C1)C(O)(C)C
InChI: InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-6,9,11H,7H2,1-3H3
InChIKey: FQEXRDMYDXBXEO-UHFFFAOYSA-N
DeepSMILES: CC=CCCC=C6))CO)C)C
Scaffold Graph/Node/Bond level: C1=CCCC=C1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CC1=CCCC=C1; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Monocyclic monoterpenoids
Synonymous chemical names:
α-phellandren-8-ol, p-mentha-1,5-dien-8-ol (α-phellandren-8-ol), p-mentha- 1,5-dien-8-ol, p-mentha-1.5-dien-8-ol, p-menth-1,5-dien-8-ol, p-Mentha-1,5-dien-8-ol, p-mentha-1,5-dien-8-ol, p-mentha-1,5-dien 8-ol, p-mentha-1,5-diene-8-ol
External chemical identifiers:
CID:CID_519323; SureChEMBL:SCHEMBL3672407
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
p-Mentha-1,5-dien-8-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 152.24
Log P RDKit 2.28
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 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
p-Mentha-1,5-dien-8-ol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.61
p-Mentha-1,5-dien-8-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.94
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