1-Hydroxypropan-2-olate;3-oxodecanoic acid
| Common Name: |
1-Hydroxypropan-2-olate;3-oxodecanoic acid |
| IUPAC Name: |
1-hydroxypropan-2-olate;3-oxodecanoic acid |
| Molecular Formula: |
C13H25O5 |
| SMILES: |
CCCCCCCC(=O)CC(=O)O.CC(CO)[O-] |
| Inchi: |
1S/C10H18O3.C3H7O2/c1-2-3-4-5-6-7-9(11)8-10(12)13;1-3(5)2-4/h2-8H2,1H3,(H,12,13);3-4H,2H2,1H3/q;-1 |
| Inchi Key: |
BNCJVHRMBSXMAB-UHFFFAOYSA-N |
| Cas No: |
91052-69-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
261.33 |
| Mass (g/mol) |
261.17 |
| Molar Refractivity |
69.48 |
| Net Charge |
-1 |
| HBD |
2 |
| HBA |
5 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
97.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
57.00 to 60.00 |
| Boiling Point (°C@760.00mm Hg) |
399.00 to 402.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.85 |
| LogP |
2.391 |
| iLOGP |
3.00 |
| XLOGP3 |
1.93 |
| WLOGP |
2.19 |
| MLOGP |
0.76 |
| ESOL Log S |
-2.08 |
| ESOL Solubility (mg/ml) |
2.16 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.60 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.42 |
| Silicos-IT Solubility (mg/ml) |
0.98 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.52 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.339 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.841 |
| 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 |
