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Crotonic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Crotonic acid
IUPAC Name: (E)-but-2-enoic acid
Molecular Formula: C22H42O2
SMILES: CC=CC(=O)O
Inchi: 1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
Inchi Key: LDHQCZJRKDOVOX-NSCUHMNNSA-N
Cas No: 3724-65-0

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 637090
Zinc: ZINC901132
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 338.57
Mass (g/mol) 86.037
Molar Refractivity 108.68
Net Charge -1
HBD
HBA 2
Rt Bonds 15
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C) 72.00 
Boiling Point (°C@760.00mm Hg) 185.00 
Vapor Pressure (mmHg@25.00 °C) 0.505000mmHg
Vapor Density (Air =1) 2.9
Fraction Csp3 0.86
LogP 0.647
iLOGP 5.01
XLOGP3 8.76
WLOGP 6.93
MLOGP 5.47
ESOL Log S -6.47
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -9.19
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.14
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -2.15
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.662
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.475
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0