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(-)-cis-Carveol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

17601748

Schmiedeberg K, Shirokova E, Weber HP, Schilling B, Meyerhof W, Krautwurst D. Structural determinants of odorant recognition by the human olfactory receptors OR1A1 and OR1A2. J Struct Biol. 2007 Sep;159(3):400-12. doi: 10.1016/j.jsb.2007.04.013.

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

General Information

Common Name: (-)-cis-Carveol
IUPAC Name: (1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
Molecular Formula: C9H10O3
SMILES: CC1=CCC(CC1O)C(=C)C
Inchi: 1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1
Inchi Key: BAVONGHXFVOKBV-NXEZZACHSA-N
Cas No: 2102-59-2

Functional Group

Alcohols
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 330573
Zinc: ZINC967809
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 152.12
Molar Refractivity 44.22
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 35.53
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 24-25 °
Boiling Point (°C@760.00mm Hg) 101.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.012
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 2.28
iLOGP 2.06
XLOGP3 1.75
WLOGP 1.24
MLOGP 1.37
ESOL Log S -2.01
ESOL Solubility (mg/ml) 1.61
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.11
Ali Solubility (mg/ml) 1.28
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.63
Silicos-IT Solubility (mg/ml) 0.39
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.546
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.896
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0