Decahydro-2-naphthyl isobutyrate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: Decahydro-2-naphthyl isobutyrate
IUPAC Name: 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 2-methylpropanoate
Molecular Formula: C14H24O2
SMILES: CC(C)C(=O)OC1CCC2CCCCC2C1
Inchi: 1S/C14H24O2/c1-10(2)14(15)16-13-8-7-11-5-3-4-6-12(11)9-13/h10-13H,3-9H2,1-2H3
Inchi Key: KWWPABFNYJNITP-UHFFFAOYSA-N
Cas No: 67874-78-6

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 106937
Zinc: ZINC5359029
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 224.34
Mass (g/mol) 224.178
Molar Refractivity 66.47
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 271.00 to 272.00
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP 3.545
iLOGP 3.28
XLOGP3 4.52
WLOGP 3.54
MLOGP 3.30
ESOL Log S -3.88
ESOL Solubility (mg/ml) 0.03
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.79
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.74
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) -4.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.892
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.581
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0