| PUBCHEM ID |
123133450
|
| UNII |
G34ZCK7E58
|
| Preferred Term |
4-PEROXYCYCLOPHOSPHAMIDE, ALL R-
|
| CAS |
146566-41-8
|
| INCHIKEY |
MBXBDDYOYWGZID-OMKCPPEXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=[P@@](N1)(N(CCCl)CCCl)OCC[C@@H]1OO[C@@H](CCO1)N[P@@]1(N(CCCl)CCCl)=O
|
| Total Surface Area |
369,36
|
| Relative PSA |
0,28173
|
| TPSA |
121,22
|
| cLogS |
-3,57
|
| MW |
552,158
|
| cLogP |
1,5142
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-11,129
|
| DrugScore |
6,48089385788545E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1434
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,7414
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4347
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8306
|
| Carcinogenicity (Three-class) |
Danger
|
