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Salicylaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Salicylaldehyde
IUPAC Name: 2-hydroxybenzaldehyde
Molecular Formula: C7H6O2
SMILES: C1=CC=C(C(=C1)C=O)O
Inchi: 1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
Inchi Key: SMQUZDBALVYZAC-UHFFFAOYSA-N
Cas No: 90-02-8

Functional Group

Aldehydes
Esters
N-Compounds
Phenol

Drug Likeness

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

Cross References

PubChem: 6998
Zinc: ZINC896073
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
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) 1.00 to 2.00
Boiling Point (°C@760.00mm Hg) 96.00 to 197.00
Vapor Pressure (mmHg@25.00 °C) 0.329
Vapor Density (Air =1) 4.2
Fraction Csp3 0.00
LogP 1.205
iLOGP 1.08
XLOGP3 1.81
WLOGP 1.20
MLOGP 0.79
ESOL Log S -2.16
ESOL Solubility (mg/ml) 0.836
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.21
Ali Solubility (mg/ml) 0.75
Ali Solubility (mol/l) 0.01
Ali Class 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) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.73
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.079
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