IMPPAT Phytochemical information: 
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-
Summary

SMILES: CC([C@@H]1CC[C@@](C=C1)(C)O)C
InChI: InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m0/s1
InChIKey: IZXYHAXVIZHGJV-UWVGGRQHSA-N
DeepSMILES: CC[C@@H]CC[C@@]C=C6))C)O)))))C
Scaffold Graph/Node/Bond level: C1=CCCCC1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CO; CC=CC
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: Menthane monoterpenoids
Synonymous chemical names:
trans-ρ-menth-2-en, 1-ol, trans-p-menth-2en-1-ol, trans-p-menth-2-en-1-ol, trans-menth-2-en- 1-01, trans-menth-2-en-1-0l, trans-p-ment-2-en-1-ol, 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, (1R,4S)-rel-, p-trans-menth-2-en-1-ol, trans-p-menth-2-en- 1-01, 2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-, trans-p-menth-2 en-1-ol, trans-p-menth-2-en-1 -ol, trans,p-menth-2-en-1-ol, menth-2-en-1-ol, trum-p-menth-2-en-1-ol, trans-p-menth-2-en-1-01, trans-p-menth-2-en-1-ol 1, tvanz-p-menth-2-en-1-ol, trans-p-menth-2-en- 1-0l
External chemical identifiers:
CID:CID_122484; ZINC:ZINC000006036018; SureChEMBL:SCHEMBL4978490
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 154.25
Log P RDKit 2.36
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 2
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 8
Shape complexity RDKit 0.8
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
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-
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 0.57
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-
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 -5.62
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No