Cyclododecoxazole, 4,5,6,7,8,9,10,11,12,13-decahydro-
| Common Name: |
Cyclododecoxazole, 4,5,6,7,8,9,10,11,12,13-decahydro- |
| IUPAC Name: |
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]oxazole |
| Molecular Formula: |
C13H21NO |
| SMILES: |
C1CCCCCC2=C(CCCC1)N=CO2 |
| Inchi: |
1S/C13H21NO/c1-2-4-6-8-10-13-12(14-11-15-13)9-7-5-3-1/h11H,1-10H2 |
| Inchi Key: |
LUVGCXAXOHXTEI-UHFFFAOYSA-N |
| Cas No: |
38303-23-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
207.31 |
| Mass (g/mol) |
207.162 |
| Molar Refractivity |
62.78 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
26.03 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
5 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
322.00 to 323.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.77 |
| LogP |
3.894 |
| iLOGP |
2.78 |
| XLOGP3 |
4.67 |
| WLOGP |
3.89 |
| MLOGP |
2.47 |
| ESOL Log S |
-4.31 |
| ESOL Solubility (mg/ml) |
0.01 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.94 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.03 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.25 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.852 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.914 |
| 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 |
