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Acetic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Acetic acid
IUPAC Name: Acetic acid
Molecular Formula: C2H4O2
SMILES: CC(=O)O
Inchi: 1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
Inchi Key: QTBSBXVTEAMEQO-UHFFFAOYSA-N
Cas No: 64-19-7

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 176
Zinc: ZINC5224164 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 60.05
Mass (g/mol) 60.021
Molar Refractivity 13.50
Net Charge -1
HBD 1
HBA 2
Rt Bonds 0
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 16.60 to 16.70
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 15.7
Vapor Density (Air =1) 2.1
Fraction Csp3 0.50
LogP 0.091
iLOGP 0.63
XLOGP3 -0.21
WLOGP 0.09
MLOGP -0.49
ESOL Log S -0.08
ESOL Solubility (mg/ml) 49.9
ESOL Solubility (mol/l) 0.832
ESOL Class: esol_class Very soluble
Ali Log S -0.12
Ali Solubility (mg/ml) 45.9
Ali Solubility (mol/l) 0.77
Ali Class Very soluble
Silicos-IT LogSw 0.53
Silicos-IT Solubility (mg/ml) 205
Silicos-IT Solubility (mol/l) 3.42
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.82
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.033
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.717
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