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Isoambrettolide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isoambrettolide
IUPAC Name: (10Z)-1-oxacycloheptadec-10-en-2-one
Molecular Formula: C12H14O2
SMILES: C1CCCC=CCCCCCCOC(=O)CCC1
Inchi: 1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-
Inchi Key: QILMAYXCYBTEDM-IWQZZHSRSA-N
Cas No: 28645-51-4

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 5355293
Zinc: ZINC4288876
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 190.24
Mass (g/mol) 252.209
Molar Refractivity 57.05
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 307.00 to 308.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 4.781
iLOGP 2.78
XLOGP3 2.72
WLOGP 2.54
MLOGP 2.77
ESOL Log S -2.72
ESOL Solubility (mg/ml) 0.362
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.93
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.38
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.726
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.276
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