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Tiglic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Tiglic acid
IUPAC Name: (E)-2-methylbut-2-enoic acid
Molecular Formula: C5H8O2
SMILES: CC=C(C)C(=O)O
Inchi: 1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
Inchi Key: UIERETOOQGIECD-ONEGZZNKSA-N
Cas No: 80-59-1

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 125468
Zinc: ZINC897443
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 100.052
Molar Refractivity 27.45
Net Charge -1
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 54.00 to 57.00  
Boiling Point (°C@760.00mm Hg) 198.00 to 199.00
Vapor Pressure (mmHg@25.00 °C) 0.152
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 1.037
iLOGP 1.14
XLOGP3 0.99
WLOGP 1.04
MLOGP 0.79
ESOL Log S -1.02
ESOL Solubility (mg/ml) 9.6
ESOL Solubility (mol/l) 0.096
ESOL Class: esol_class Very soluble
Ali Log S -1.36
Ali Solubility (mg/ml) 4.35
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -0.04
Silicos-IT Solubility (mg/ml) 91.5
Silicos-IT Solubility (mol/l) 0.91
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.21
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.508
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.674
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