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alpha-Angelica lactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: alpha-Angelica lactone
IUPAC Name: 5-methyl-3H-furan-2-one
Molecular Formula: C5H6O2
SMILES: CC1=CCC(=O)O1
Inchi: 1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
Inchi Key: QOTQFLOTGBBMEX-UHFFFAOYSA-N
Cas No: 591-12-8

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 11559
Zinc: ZINC1596395
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.10
Mass (g/mol) 98.037
Molar Refractivity 24.85
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 18.00 to 20.00
Boiling Point (°C@760.00mm Hg) 167.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 0.023
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 0.837
iLOGP 1.47
XLOGP3 0.59
WLOGP 0.84
MLOGP 0.40
ESOL Log S -0.82
ESOL Solubility (mg/ml) 14.9
ESOL Solubility (mol/l) 0.151
ESOL Class: esol_class Very soluble
Ali Log S -0.72
Ali Solubility (mg/ml) 18.9
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw -0.67
Silicos-IT Solubility (mg/ml) 20.8
Silicos-IT Solubility (mol/l) 0.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.626
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.714
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