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(+)-Dihydrocarvone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: (+)-Dihydrocarvone
IUPAC Name: (2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
Molecular Formula: C10H18O2
SMILES: CC1CCC(CC1=O)C(=C)C
Inchi: 1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
Inchi Key: AZOCECCLWFDTAP-RKDXNWHRSA-N
Cas No:  5948-04-9 

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 22227
Zinc: ZINC967816
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 152.12
Molar Refractivity 49.92
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 29.46
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 221.00 to 222.00
Vapor Pressure (mmHg@25.00 °C) 0.107
Vapor Density (Air =1) 5.25
Fraction Csp3 0.80
LogP 2.568
iLOGP 2.45
XLOGP3 2.43
WLOGP 1.88
MLOGP 1.38
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.864
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.69
Ali Solubility (mg/ml) 0.35
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.56
Silicos-IT Solubility (mg/ml) 4.66
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.61
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.394
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.061
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