| PUBCHEM ID |
71587764
|
| UNII |
V7YQ6134AE
|
| Preferred Term |
EC-17
|
| CAS |
583037-91-6
|
| INCHIKEY |
ZMTAPBHUSYTHBY-PMERELPUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(CC[C@@H](C(O)=O)N(CCNC(Nc1cc(C(OC23c(ccc(O)c4)c4Oc4c2ccc(O)c4)=O)c3cc1)=S)C(c(cc1)ccc1NCc1nc(C(N=C(N)N2)=O)c2nc1)=O)=O
|
| Total Surface Area |
617,69
|
| Relative PSA |
0,43044
|
| TPSA |
338,13
|
| cLogS |
-7,388
|
| MW |
872,874
|
| cLogP |
1,3069
|
| H-Acceptors |
20
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
1,9264
|
| DrugScore |
5,47636573176984E-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 |
0,1942
|
| P-glycoprotein Substrate |
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 |
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 |
1,472
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4296
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5323
|
| Carcinogenicity (Three-class) |
Non-required
|
