IMPPAT Phytochemical information: 
(+)-3-Carene, 10-(acetylmethyl)-
(+)-3-Carene, 10-(acetylmethyl)-
Summary

SMILES: CC(=O)CCC1=CCC2C(C1)C2(C)C
InChI: InChI=1S/C13H20O/c1-9(14)4-5-10-6-7-11-12(8-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3
InChIKey: IGPRYTURJRKOCT-UHFFFAOYSA-N
DeepSMILES: CC=O)CCC=CCCCC6)C3C)C
Scaffold Graph/Node/Bond level: C1=CCC2CC2C1
Scaffold Graph/Node level: C1CCC2CC2C1
Scaffold Graph level: C1CCC2CC2C1
Functional groups: CC(C)=O; CC=C(C)C
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: Carane monoterpenoids
Synonymous chemical names:
(+)-3-carene 10-(acetylmethyl)-, 10-(acetylmethyl)-3-carene+, (+)-3-Carene, 10-(acetylmethyl)-
External chemical identifiers:
CID:CID_561019
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(+)-3-Carene, 10-(acetylmethyl)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 192.3
Log P RDKit 3.35
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 14
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 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.77
Number of rotatable bonds RDKit 3
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
(+)-3-Carene, 10-(acetylmethyl)-
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 0
Ghose rule RDKit Passed
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 0.63
(+)-3-Carene, 10-(acetylmethyl)-
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 -4.68
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