OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Methylbenzaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylbenzaldehyde
IUPAC Name: 2-methylbenzaldehyde
Molecular Formula: C8H8O
SMILES: CC1=CC=CC=C1C=O
Inchi: 1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
Inchi Key: BTFQKIATRPGRBS-UHFFFAOYSA-N
Cas No: 529-20-4

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: 10722
Zinc: ZINC896726
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) <25
Boiling Point (°C@760.00mm Hg) 200.00 to 201.00
Vapor Pressure (mmHg@25.00 °C) 0.397
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.808
iLOGP 1.63
XLOGP3 2.26
WLOGP 1.81
MLOGP 1.78
ESOL Log S -2.44
ESOL Solubility (mg/ml) 0.44
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.25
Ali Solubility (mg/ml) 0.67
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) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.656
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.739
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