1,2-Propanediol, 2-methyl-3-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-
| Common Name: |
1,2-Propanediol, 2-methyl-3-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]- |
| IUPAC Name: |
2-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol |
| Molecular Formula: |
C14H28O3 |
| SMILES: |
CC1CCC(C(C1)OCC(C)(CO)O)C(C)C |
| Inchi: |
1S/C14H28O3/c1-10(2)12-6-5-11(3)7-13(12)17-9-14(4,16)8-15/h10-13,15-16H,5-9H2,1-4H3/t11-,12+,13-,14?/m1/s1 |
| Inchi Key: |
XCNCWOPROFTLGU-RBKKPWLPSA-N |
| Cas No: |
195863-84-4 |
| Alcohols |
| Cyclic |
| Hydrocarbons |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
244.37 |
| Mass (g/mol) |
244.204 |
| Molar Refractivity |
70.74 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
49.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
368.00 to 370.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.207 |
| iLOGP |
2.89 |
| XLOGP3 |
2.44 |
| WLOGP |
2.21 |
| MLOGP |
1.75 |
| ESOL Log S |
-2.56 |
| ESOL Solubility (mg/ml) |
0.67 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.13 |
| Ali Solubility (mg/ml) |
0.18 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.91 |
| Silicos-IT Solubility (mg/ml) |
3.02 |
| 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) |
-6.06 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.879 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.773 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
