Cyclophosphamide monohydrate
| Common Name: |
Cyclophosphamide monohydrate |
| IUPAC Name: |
N,N-bis(2-chloroethyl)-2-oxo-1,3,2?5-oxazaphosphinan-2-amine;hydrate |
| Molecular Formula: |
C7H17Cl2N2O3P |
| SMILES: |
C1CNP(=O)(OC1)N(CCCl)CCCl.O |
| Inchi: |
1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2 |
| Inchi Key: |
PWOQRKCAHTVFLB-UHFFFAOYSA-N |
| Cas No: |
6055-19-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
279.10 |
| Mass (g/mol) |
278.035 |
| Molar Refractivity |
65.65 |
| Net Charge |
|
| HBD |
2 |
| HBA |
5 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
60.61 |
| Hetero Atoms |
|
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
|
| iLOGP |
1.90 |
| XLOGP3 |
0.16 |
| WLOGP |
1.44 |
| MLOGP |
0.14 |
| ESOL Log S |
-1.34 |
| ESOL Solubility (mg/ml) |
12.7 |
| ESOL Solubility (mol/l) |
0.046 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.99 |
| Ali Solubility (mg/ml) |
28.6 |
| Ali Solubility (mol/l) |
0.1 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.71 |
| Silicos-IT Solubility (mg/ml) |
0.54 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.344 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
3.996 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Danger |
| Eye Irritation |
0 |
| 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 |
