Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, formate, (1R,2R,4R)-rel-
| Common Name: |
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, formate, (1R,2R,4R)-rel- |
| IUPAC Name: |
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] formate |
| Molecular Formula: |
C4H7NaO4 |
| SMILES: |
CC1(C2CCC1(C(C2)OC=O)C)C |
| Inchi: |
1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3/t8-,9-,11+/m1/s1 |
| Inchi Key: |
RDWUNORUTVEHJF-KKZNHRDASA-N |
| Cas No: |
1200-67-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
142.09 |
| Mass (g/mol) |
182.131 |
| Molar Refractivity |
25.06 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
77.43 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
110.00 @ 20.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.163 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
2.374 |
| iLOGP |
-12.06 |
| XLOGP3 |
-0.42 |
| WLOGP |
-1.15 |
| MLOGP |
-0.54 |
| ESOL Log S |
-0.46 |
| ESOL Solubility (mg/ml) |
49.7 |
| ESOL Solubility (mol/l) |
0.35 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.74 |
| Ali Solubility (mg/ml) |
25.8 |
| Ali Solubility (mol/l) |
0.18 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.53 |
| Silicos-IT Solubility (mg/ml) |
486 |
| Silicos-IT Solubility (mol/l) |
3.42 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-7.46 |
| Bioavailability Score |
0.56 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.736 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.008 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
