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Cumene

Odors

Receptor Interaction

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

Odor Profile

Threshold: 0.008 ppm

General Information

Common Name: Cumene
IUPAC Name: cumene
Molecular Formula: C9H12
SMILES: CC(C)C1=CC=CC=C1
Inchi: 1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
Inchi Key: RWGFKTVRMDUZSP-UHFFFAOYSA-N
Cas No: 98-82-8

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7406
Zinc: ZINC1648223
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.19
Mass (g/mol) 120.094
Molar Refractivity 41.02
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 152.00 to 153.00
Vapor Pressure (mmHg@25.00 °C) 4.5
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.81
iLOGP 2.25
XLOGP3 3.66
WLOGP 2.81
MLOGP 4.17
ESOL Log S -3.32
ESOL Solubility (mg/ml) 0.058
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.35
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.842
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.411
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