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4-Hydroxybenaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Hydroxybenaldehyde
IUPAC Name: 4-Hydroxybenaldehyde
Molecular Formula: C7H6O2
SMILES: C1=CC(=CC=C1C=O)O
Inchi: 1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
Inchi Key: RGHHSNMVTDWUBI-UHFFFAOYSA-N
Cas No: 123-08-0

Functional Group

Aldehydes
Esters
Phenol

Drug Likeness

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

Cross References

PubChem: 126
Zinc: ZINC156709
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.12
Mass (g/mol) 122.037
Molar Refractivity 33.85
Net Charge -1
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 117
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.017
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.205
iLOGP 0.99
XLOGP3 1.35
WLOGP 1.20
MLOGP 0.79
ESOL Log S -1.87
ESOL Solubility (mg/ml) 1.63
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -1.74
Ali Solubility (mg/ml) 2.25
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.31
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.484
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.715
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