Tris(2-carboxyethyl)phosphine hydrochloride
| Common Name: |
Tris(2-carboxyethyl)phosphine hydrochloride |
| IUPAC Name: |
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride |
| Molecular Formula: |
C6H12Cl3O4P |
| SMILES: |
C(CP(CCC(=O)O)CCC(=O)O)C(=O)O.Cl |
| Inchi: |
1S/C9H15O6P.ClH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);1H |
| Inchi Key: |
PBVAJRFEEOIAGW-UHFFFAOYSA-N |
| Cas No: |
51805-45-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
324.41 |
| Mass (g/mol) |
286.037 |
| Molar Refractivity |
34.69 |
| Net Charge |
|
| HBD |
2 |
| HBA |
8 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
149.85 |
| Hetero Atoms |
|
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-51 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
9.8 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
1.78 |
| iLOGP |
-32.87 |
| XLOGP3 |
-2.19 |
| WLOGP |
-5.32 |
| MLOGP |
-2.27 |
| ESOL Log S |
-0.14 |
| ESOL Solubility (mg/ml) |
234 |
| ESOL Solubility (mol/l) |
0.722 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.43 |
| Ali Solubility (mg/ml) |
122 |
| Ali Solubility (mol/l) |
0.38 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
1.71 |
| Silicos-IT Solubility (mg/ml) |
16700 |
| Silicos-IT Solubility (mol/l) |
51.5 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-9.83 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.01 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.664 |
| 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 |
