IMPPAT Phytochemical information: 
(Z)-p-Menth-2-en-1-ol
(Z)-p-Menth-2-en-1-ol
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-VHSXEESVSA-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:
cis-p-mentha-2-en-ol, cis-p -menth-2-en-1-ol, ciz-p-menth-2-en-1-ol, cis-β- menth-2-en-1-ol, cis-para menth-2-en-1-ol, cis-p-menth-2-en-1-ol, cis-p-menth-2-en-1-oi, cis-menth-2-en- 1-01, cis-p-menth-2-en-l -ol, z-p-menth-2-en-1-ol, cis-p- menth-2-en- 1-01, menth-2-en-1-ol , (z)-p-menth-2-en-1-ol, (z)-2-menthenol, cis-menth-2-en-1-0l, cis-p-menth-2en-1-ol, cisβ-menth-2-en-1-ol, cis-2-p-menthen-1-ol, cis-p-ment-2-en-1-ol, cis-2-menthenol, cis-p-menth-2-en-i-ol, menth-2-en-1-ol, (Z)-p-Menth-2-en-1-ol, cis-p-menth-2-en-l-ol, cis-p-menth-2en- 1-0l, cis-p-menth-2-en-1-of, cis-p-menth-2-en-1-o1, cis-ρ-menth-2-en, 1-ol
External chemical identifiers:
CID:CID_13918681; SureChEMBL:SCHEMBL8919384
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(Z)-p-Menth-2-en-1-ol
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
(Z)-p-Menth-2-en-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 1
Ghose filter RDKit Failed
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 0.574759
(Z)-p-Menth-2-en-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 -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