4-Methyl-8-methyleneadamantan-2-yl acetate
| Common Name: |
4-Methyl-8-methyleneadamantan-2-yl acetate |
| IUPAC Name: |
(4-methyl-8-methylidene-2-adamantyl) acetate |
| Molecular Formula: |
C10H14O4 |
| SMILES: |
CC1C2CC3CC1C(C(C2)C3=C)OC(=O)C |
| Inchi: |
1S/C14H20O2/c1-7-10-4-11-6-12(7)14(16-9(3)15)13(5-10)8(11)2/h8,10-14H,1,4-6H2,2-3H3 |
| Inchi Key: |
HYZYPKCUAUVUJO-UHFFFAOYSA-N |
| Cas No: |
122760-85-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
198.22 |
| Mass (g/mol) |
220.146 |
| Molar Refractivity |
50.17 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
4 |
| Rings |
4 |
| TPSA |
52.60 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
283.8 |
| Vapor Pressure (mmHg@25.00 °C) |
0.003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.60 |
| LogP |
2.786 |
| iLOGP |
2.50 |
| XLOGP3 |
1.62 |
| WLOGP |
1.55 |
| MLOGP |
0.25 |
| ESOL Log S |
-1.83 |
| ESOL Solubility (mg/ml) |
2.96 |
| ESOL Solubility (mol/l) |
0.015 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.34 |
| Ali Solubility (mg/ml) |
0.91 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.02 |
| Silicos-IT Solubility (mg/ml) |
1.88 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.36 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.638 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.081 |
| 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 |
