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Angelic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Angelic acid
IUPAC Name: (Z)-2-methylbut-2-enoic acid
Molecular Formula: C6H10O
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-ARJAWSKDSA-N
Cas No: 565-63-9

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: 643915
Zinc: ZINC897447
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.14
Mass (g/mol) 100.052
Molar Refractivity 30.68
Net Charge -1
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 45.00 to 46.00
Boiling Point (°C@760.00mm Hg) 184.00 to 186.00
Vapor Pressure (mmHg@25.00 °C) 0.152
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.037
iLOGP 1.61
XLOGP3 1.13
WLOGP 1.54
MLOGP 1.28
ESOL Log S -0.96
ESOL Solubility (mg/ml) 10.7
ESOL Solubility (mol/l) 0.109
ESOL Class: esol_class Very soluble
Ali Log S -1.08
Ali Solubility (mg/ml) 8.12
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -1.03
Silicos-IT Solubility (mg/ml) 9.1
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.10
Bioavailability Score 0.55
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