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Cumin oil

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Cumin oil
IUPAC Name: (1R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylcyclohexa-1,4-diene-1-carbaldehyde
Molecular Formula: C8H8N2
SMILES: CC1=CC=C(C=C1)C(C)C.CC(C)C1=CCC(=CC1)C=O.CC(C)C1=CC=C(C=C1)C=O.CC1(C2CCC(=C)C1C2)C
Inchi: 1S/C10H14O.C10H12O.C10H16.C10H14/c2*1-8(2)10-5-3-9(7-11)4-6-10;1-7-4-5-8-6-9(7)10(8,2)3;1-8(2)10-6-4-9(3)5-7-10/h3,6-8H,4-5H2,1-2H3;3-8H,1-2H3;8-9H,1,4-6H2,2-3H3;4-8H,1-3H3/t;;8-,9+;/m..0./s1
Inchi Key: SVCMDSOPXZQYHJ-RJSISIMASA-N
Cas No: 8014-13-9

Functional Group

Bicyclic
Hydrocarbons
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 23308252
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 568.428
Molar Refractivity 39.78
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 25.78
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP
iLOGP 1.65
XLOGP3 0.97
WLOGP 1.50
MLOGP 0.46
ESOL Log S -1.71
ESOL Solubility (mg/ml) 2.55
ESOL Solubility (mol/l) 0.019
ESOL Class: esol_class Very soluble
Ali Log S -1.10
Ali Solubility (mg/ml) 10.5
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 0.97
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.15
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.763
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
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