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4-Isopropylbenzaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Isopropylbenzaldehyde
IUPAC Name: 4-propan-2-ylbenzaldehyde
Molecular Formula: C10H12O
SMILES: CC(C)C1=CC=C(C=C1)C=O
Inchi: 1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Inchi Key: WTWBUQJHJGUZCY-UHFFFAOYSA-N
Cas No: 122-03-2

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 326
Zinc: ZINC968248
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.20
Mass (g/mol) 148.089
Molar Refractivity 46.41
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 235.00 to 236.00
Vapor Pressure (mmHg@25.00 °C) 0.065
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.623
iLOGP 2.03
XLOGP3 2.37
WLOGP 2.62
MLOGP 2.40
ESOL Log S -2.52
ESOL Solubility (mg/ml) 0.444
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.37
Ali Solubility (mg/ml) 0.63
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.15
Silicos-IT Solubility (mg/ml) 0.11
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) -5.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.797
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.692
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