| PUBCHEM ID |
121225235
|
| UNII |
75W4CAQ38Z
|
| Preferred Term |
THIOXAMYCIN
|
| CAS |
124883-37-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C(N[C@@H](CSC)c1nc(C(NCc2nc(C(N[C@@H](C)c3nc(C(NC(C(NC(c4nc(-c(nc(cc5)C(NC(C(NC(C(NC(C(NC(C(O)=O)=C)=O)=C)=O)=C)=O)=C)=O)c5-c5nc6cs5)co4)=C)=O)=C)=O)cs3)=O)cs2)=O)co1)=O)NC6=O)O
|
| Total Surface Area |
909,16
|
| Relative PSA |
0,5025
|
| TPSA |
562,17
|
| cLogS |
-5,56
|
| MW |
1265,31
|
| cLogP |
0,0184
|
| H-Acceptors |
31
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-1,4237
|
| DrugScore |
0,202850661000276
|
| 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 |
0,3619
|
| 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 |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4183
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3914
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5107
|
| Carcinogenicity (Three-class) |
Non-required
|
