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2-Prop-1-enyl-p-cymene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Prop-1-enyl-p-cymene
IUPAC Name: 1-methyl-4-propan-2-yl-2-prop-1-enylbenzene
Molecular Formula: C13H18
SMILES: CC=CC1=C(C=CC(=C1)C(C)C)C
Inchi: 1S/C13H18/c1-5-6-13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3
Inchi Key: IRICXAFZMINCTB-UHFFFAOYSA-N
Cas No: 14374-92-6

Functional Group

Alkene
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 84398
Zinc: ZINC2534718
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.28
Mass (g/mol) 174.141
Molar Refractivity 60.89
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 245.00 to 246.00
Vapor Pressure (mmHg@25.00 °C) 0.045
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 4.152
iLOGP 3.13
XLOGP3 5.15
WLOGP 4.04
MLOGP 5.23
ESOL Log S -4.37
ESOL Solubility (mg/ml) 0.007
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.90
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.08
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.034
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.968
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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