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(1S,4S)-Dihydrocarvone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

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.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: (1S,4S)-Dihydrocarvone
IUPAC Name: (2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
Molecular Formula: C26H50O10
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-/m0/s1
Inchi Key: AZOCECCLWFDTAP-IUCAKERBSA-N
Cas No: 5948-04--9

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 3
Veber Violations 1
Egan Violations 1
Muegge Violations 1

Cross References

PubChem: 443183
Zinc: ZINC967816
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 522.67
Mass (g/mol) 152.12
Molar Refractivity 135.18
Net Charge
HBD 3
HBA 10
Rt Bonds 26
Rings 1
TPSA 133.14
Hetero Atoms 1
Heavy Atoms 36
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.00 to 222.00
Vapor Pressure (mmHg@25.00 °C) 0.107
Vapor Density (Air =1)
Fraction Csp3 0.96
LogP 2.568
iLOGP 5.49
XLOGP3 2.52
WLOGP 2.00
MLOGP -0.49
ESOL Log S -2.95
ESOL Solubility (mg/ml) 0.584
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.96
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.89
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.394
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
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