| PUBCHEM ID |
91810665
|
| UNII |
D50PQ1R10Q
|
| Preferred Term |
DEFERASIROX 2-GLUCURONIDE
|
| CAS |
1233196-92-3
|
| INCHIKEY |
VZBGWWQXUJQLAJ-BMODKXSASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H]([C@H]([C@H](C(O)=O)O[C@@H]1Oc(cccc2)c2C(N/N2c(cc3)ccc3C(O)=O)=N/C2=C(/C=CC=C2)\C2=O)O)[C@@H]1O
|
| Total Surface Area |
380,67
|
| Relative PSA |
0,39704
|
| TPSA |
198,45
|
| cLogS |
-4,563
|
| MW |
549,491
|
| cLogP |
-0,5465
|
| H-Acceptors |
13
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
3,1437
|
| DrugScore |
0,532554865638069
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3445
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9209
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6673
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3513
|
| Carcinogenicity (Three-class) |
Non-required
|
