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4-Isopropylacetophenone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Isopropylacetophenone
IUPAC Name: 1-(4-propan-2-ylphenyl)ethanone
Molecular Formula: C11H14O
SMILES: CC(C)C1=CC=C(C=C1)C(=O)C
Inchi: 1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
Inchi Key: PDLCCNYKIIUWHA-UHFFFAOYSA-N
Cas No: 645-13-6

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 12578
Zinc: ZINC1648505
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.23
Mass (g/mol) 162.104
Molar Refractivity 51.22
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 252.00 to 254.00
Vapor Pressure (mmHg@25.00 °C) 0.017
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 3.013
iLOGP 2.33
XLOGP3 2.98
WLOGP 3.01
MLOGP 2.69
ESOL Log S -2.96
ESOL Solubility (mg/ml) 0.177
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.00
Ali Solubility (mg/ml) 0.16
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.54
Silicos-IT Solubility (mg/ml) 0.05
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) -5.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.773
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.268
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