1,2,3-Propanetriol, cyclic ether with (2-methylphenyl)methanediol
| Common Name: |
1,2,3-Propanetriol, cyclic ether with (2-methylphenyl)methanediol |
| IUPAC Name: |
(2-methylphenyl)methanediol;propane-1,2,3-triol |
| Molecular Formula: |
C11H18O5 |
| SMILES: |
CC1=CC=CC=C1C(O)O.C(C(CO)O)O |
| Inchi: |
1S/C8H10O2.C3H8O3/c1-6-4-2-3-5-7(6)8(9)10;4-1-3(6)2-5/h2-5,8-10H,1H3;3-6H,1-2H2 |
| Inchi Key: |
WNARAGIYGCZQQM-UHFFFAOYSA-N |
| Cas No: |
1333-09-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
230.26 |
| Mass (g/mol) |
230.115 |
| Molar Refractivity |
58.72 |
| Net Charge |
|
| HBD |
5 |
| HBA |
5 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
101.15 |
| Hetero Atoms |
|
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
292.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.0101 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.45 |
| LogP |
|
| iLOGP |
1.19 |
| XLOGP3 |
-0.95 |
| WLOGP |
-1.01 |
| MLOGP |
-0.03 |
| ESOL Log S |
-0.75 |
| ESOL Solubility (mg/ml) |
41.1 |
| ESOL Solubility (mol/l) |
0.178 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.69 |
| Ali Solubility (mg/ml) |
47.1 |
| Ali Solubility (mol/l) |
0.2 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.65 |
| Silicos-IT Solubility (mg/ml) |
5.11 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.38 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.668 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.509 |
| 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 |
