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4-Methylbenzaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Methylbenzaldehyde
IUPAC Name: 4-methylbenzaldehyde
Molecular Formula: C8H8O
SMILES: CC1=CC=C(C=C1)C=O
Inchi: 1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
Inchi Key: FXLOVSHXALFLKQ-UHFFFAOYSA-N
Cas No: 104-87-0

Functional Group

Aldehydes
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7725
Zinc: ZINC896404 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.15
Mass (g/mol) 120.058
Molar Refractivity 36.80
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -6
Boiling Point (°C@760.00mm Hg) 204
Vapor Pressure (mmHg@25.00 °C) 0.263
Vapor Density (Air =1) 4.2
Fraction Csp3 0.12
LogP 1.808
iLOGP 1.62
XLOGP3 2.14
WLOGP 1.81
MLOGP 1.78
ESOL Log S -2.36
ESOL Solubility (mg/ml) 0.524
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.13
Ali Solubility (mg/ml) 0.89
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.68
Silicos-IT Solubility (mg/ml) 0.25
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) -5.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.652
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.346
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