Ferric 1-glycerophosphate
| Common Name: |
Ferric 1-glycerophosphate |
| IUPAC Name: |
2,3-dihydroxypropyl phosphate;iron(3+) |
| Molecular Formula: |
C9H21Fe2O18P3 |
| SMILES: |
C(C(COP(=O)([O-])[O-])O)O.C(C(COP(=O)([O-])[O-])O)O.C(C(COP(=O)([O-])[O-])O)O.[Fe+3].[Fe+3] |
| Inchi: |
1S/3C3H9O6P.2Fe/c3*4-1-3(5)2-9-10(6,7)8;;/h3*3-5H,1-2H2,(H2,6,7,8);;/q;;;2*+3/p-6 |
| Inchi Key: |
AORRAZSRUFKDBZ-UHFFFAOYSA-H |
| Cas No: |
1301-70-8 |
| Name |
Value |
| Lipinski Violations |
3 |
| Ghose Violations |
2 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
5 |
| Name |
Value |
| Molecular Weight (g/mol) |
621.86 |
| Mass (g/mol) |
621.864 |
| Molar Refractivity |
83.60 |
| Net Charge |
|
| HBD |
6 |
| HBA |
18 |
| Rt Bonds |
12 |
| Rings |
|
| TPSA |
368.07 |
| Hetero Atoms |
|
| Heavy Atoms |
32 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
488.00 to 489.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
|
| iLOGP |
0.00 |
| XLOGP3 |
-8.57 |
| WLOGP |
-2.03 |
| MLOGP |
-6.31 |
| ESOL Log S |
2.50 |
| ESOL Solubility (mg/ml) |
195000 |
| ESOL Solubility (mol/l) |
313 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
1.61 |
| Ali Solubility (mg/ml) |
25500 |
| Ali Solubility (mol/l) |
41 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.81 |
| Silicos-IT Solubility (mg/ml) |
40000 |
| Silicos-IT Solubility (mol/l) |
64.3 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-16.18 |
| Bioavailability Score |
0.17 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.797 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.251 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
