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4-Isopropylbenzonitrile

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Isopropylbenzonitrile
IUPAC Name: 4-propan-2-ylbenzonitrile
Molecular Formula: C6H8N2
SMILES: CC(C)C1=CC=C(C=C1)C#N
Inchi: 1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3
Inchi Key: YFDJCWXBKWRDPW-UHFFFAOYSA-N
Cas No: 13816-33-6

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 26289
Zinc: ZINC2019441
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.14
Mass (g/mol) 145.089
Molar Refractivity 31.80
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 25.78
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 230.00 to 231.00
Vapor Pressure (mmHg@25.00 °C) 0.062
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.682
iLOGP 1.37
XLOGP3 0.69
WLOGP 1.04
MLOGP -0.14
ESOL Log S -1.43
ESOL Solubility (mg/ml) 3.98
ESOL Solubility (mol/l) 0.037
ESOL Class: esol_class Very soluble
Ali Log S -0.81
Ali Solubility (mg/ml) 16.8
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -2.38
Silicos-IT Solubility (mg/ml) 0.45
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.869
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.557
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