| PUBCHEM ID |
76969505
|
| UNII |
2M1JN9GB2X
|
| Preferred Term |
COFISATIN
|
| CAS |
54063-34-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CCC(Oc1ccc([C@](c(cccc2)c2N2)(C2=O)c(cc2)ccc2OC(CC[C@H](C)[C@@H](CC[C@H]2[C@@H]([C@H](C3)[C@@](C)(CCC(C4)=O)[C@@H]4C4)C4=O)[C@@]2(C)C3=O)=O)cc1)=O)[C@@H](CC[C@H]1[C@@H]([C@H](C2)[C@@](C)(CCC(C3)=O)[C@@H]3C3)C3=O)[C@@]1(C)C2=O
|
| Total Surface Area |
785,78
|
| Relative PSA |
0,18939
|
| TPSA |
184,12
|
| cLogS |
-13,138
|
| MW |
1086,37
|
| cLogP |
11,143
|
| H-Acceptors |
12
|
| H-Donors |
1
|
| Ro5 violations |
3
|
| Druglikeness |
-0,15478
|
| DrugScore |
1,97941026782912E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,967
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
-0,1649
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2013
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5659
|
| Carcinogenicity (Three-class) |
Non-required
|
