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Phenoxyacetaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Phenoxyacetaldehyde
IUPAC Name: 2-phenoxyacetaldehyde
Molecular Formula: C8H8O2
SMILES: C1=CC=C(C=C1)OCC=O
Inchi: 1S/C8H8O2/c9-6-7-10-8-4-2-1-3-5-8/h1-6H,7H2
Inchi Key: XFFILAFLGDUMBF-UHFFFAOYSA-N
Cas No: 2120-70-9

Functional Group

Aldehydes
Ethers

Drug Likeness

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

Cross References

PubChem: 75033
Zinc: ZINC1681320
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 136.052
Molar Refractivity 37.94
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.39 
Vapor Pressure (mmHg@25.00 °C) 0.113
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.264
iLOGP 1.59
XLOGP3 1.83
WLOGP 1.26
MLOGP 1.12
ESOL Log S -2.08
ESOL Solubility (mg/ml) 1.12
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.35
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.46
Silicos-IT Solubility (mg/ml) 0.47
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) -5.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.756
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.801
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