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Acrolein

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 0.16 uL/L

General Information

Common Name: Acrolein
IUPAC Name: prop-2-enal
Molecular Formula: C3H4O
SMILES: C=CC=O
Inchi: 1S/C3H4O/c1-2-3-4/h2-3H,1H2
Inchi Key: HGINCPLSRVDWNT-UHFFFAOYSA-N
Cas No: 107-02-8

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 7847
Zinc: ZINC897143
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 56.06
Mass (g/mol) 56.026
Molar Refractivity 16.26
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -87
Boiling Point (°C@760.00mm Hg) 52.00 to 53.00
Vapor Pressure (mmHg@25.00 °C) 274
Vapor Density (Air =1) 1.94
Fraction Csp3 0.00
LogP 0.371
iLOGP 0.99
XLOGP3 -0.01
WLOGP 0.37
MLOGP 0.04
ESOL Log S -0.12
ESOL Solubility (mg/ml) 43
ESOL Solubility (mol/l) 0.767
ESOL Class: esol_class Very soluble
Ali Log S 0.10
Ali Solubility (mg/ml) 70.7
Ali Solubility (mol/l) 1.26
Ali Class Highly soluble
Silicos-IT LogSw -0.09
Silicos-IT Solubility (mg/ml) 45.9
Silicos-IT Solubility (mol/l) 0.82
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.693
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.478
Carcinogenicity (Binary) 1
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