Decahydro-2-naphthyl isobutyrate
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 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
0 |
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 |
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 |