| PUBCHEM ID |
56949327
|
| UNII |
O19V2N6W9T
|
| Preferred Term |
MAFODOTIN
|
| CAS |
863971-19-1
|
| INCHIKEY |
ORFNVPGICPYLJV-YTVPMEHESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H]([C@@H](CC(N(CCC1)[C@@H]1[C@@H]([C@@H](C)C(N[C@@H](Cc1ccccc1)C(O)=O)=O)OC)=O)OC)N(C)C([C@H](C(C)C)NC([C@H](C(C)C)N(C)C(CCCCCN(C(C=C1)=O)C1=O)=O)=O)=O
|
| Total Surface Area |
728,95
|
| Relative PSA |
0,23944
|
| TPSA |
212,27
|
| cLogS |
-4,502
|
| MW |
925,173
|
| cLogP |
3,3223
|
| H-Acceptors |
17
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-22,474
|
| DrugScore |
0,187921901148068
|
| 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 |
0,1675
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4288
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5442
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7846
|
| Carcinogenicity (Three-class) |
Non-required
|
