IMPPAT Phytochemical information: 
4-Carvomenthenol
4-Carvomenthenol
Summary

SMILES: CC1=CCC(CC1)(O)C(C)C
InChI: InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N
DeepSMILES: CC=CCCCC6))O)CC)C
Scaffold Graph/Node/Bond level: C1=CCCCC1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CC=C(C)C; 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: Menthane monoterpenoids|Monocyclic monoterpenoids
Synonymous chemical names:
Terpinene-4-ol, terpineol–4, terpinen-4-ol, terpinene4-ol, terpinen-4 ol, 4-Terpineol, (+/-)-, 4-terpineole, (syn_4-terpineol), terpinen- 4-ol, 1-terpinen-4-ol, Terpine-4-ol, terpinene-4-ol, 4-terpineol (5), 1,4-terpinenol, 4-terpinenol, terpinen4ol, terpine-4-ol, terpinen- 4 - ol, terpinen-4-ol*, terpinen-4•ol, terpin-4-ol, terpene-4-ol, terpinen-4-o1, terpinen‐4‐ol, terpinen-l-ol, terpinen -4-ol, terpinen 4-ol, 4-Terpineol, terpinen-4-olb, terpinen-4-01 (main) +, 4-terpineol, (-)terpinen-4-ol, terpineol-4-ol, terpinin-4-ol, terpinen-4 -ol, Terpineol-4, p-menth-1-en-4-ol, terpineol, 4, terpinen-4-01, terpinene-4-01, menth-1-en-4-ol, l-4-terpineneol, terpinen-4-of, terpenen-4-ol, terpinen-4-0l, terpineol-4, terpincn-4-01, Terpinen-4-ol, Terpin-4-en-1-ol, terpin-4-en-1-ol, 1-terpen-4-ol
External chemical identifiers:
CID:CID_11230; ChEMBL:CHEMBL507795; ChEBI:CHEBI:78884; FDASRS:L65MV77ZG6; SureChEMBL:SCHEMBL22344; MolPort-003-959-981
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
4-Carvomenthenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 154.25
Log P RDKit 2.5
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 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
4-Carvomenthenol
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 0.57526
4-Carvomenthenol
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 -4.93
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
4-Carvomenthenol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000264381BCHE818
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.