| PUBCHEM ID |
91617807
|
| UNII |
IAB9JFQ8U2
|
| Preferred Term |
STREPTONIAZID
|
| CAS |
4480-58-4
|
| INCHIKEY |
JCBKYEIGGFKWPQ-HKWRBIJSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@]([C@@H]1O[C@H]([C@@H]([C@H]2O)NC)O[C@H](CO)[C@H]2O)(/C=N/NC(c2ccncc2)=O)O)O[C@@H]1O[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)N=C(N)N)O)N=C(N)N)[C@H]1O
|
| Total Surface Area |
485,11
|
| Relative PSA |
0,56532
|
| TPSA |
373,71
|
| cLogS |
-1,941
|
| MW |
700,704
|
| cLogP |
-7,2519
|
| H-Acceptors |
22
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
6,2884
|
| DrugScore |
0,190310740112538
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,5149
|
| 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 |
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 |
1,4825
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3794
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3433
|
| Carcinogenicity (Three-class) |
Non-required
|
