| PUBCHEM ID |
86278235
|
| UNII |
0JEG4DRB51
|
| Preferred Term |
SULFOMYCIN II
|
| CAS |
102489-42-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC/C=C(/c1nc(C(N[C@H](c2nc(C(N/C(/c3nc(C(NC(C(NC(c4nc(-c(nc(cc5)C(NC(C(NC(C(NC(C(N)=O)=C)=O)=C)=O)=C)=O)c5-c5nc(C(N[C@H]6[C@@H](C)O)=O)cs5)co4)=C)=O)=C)=O)c(C)o3)=C\C)=O)cs2)OC)=O)c(C)o1)\NC6=O
|
| Total Surface Area |
905,57
|
| Relative PSA |
0,46466
|
| TPSA |
507,69
|
| cLogS |
-6,337
|
| MW |
1229,24
|
| cLogP |
1,9537
|
| H-Acceptors |
31
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-4,7666
|
| DrugScore |
0,148843183676171
|
| 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 |
0,4149
|
| 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 |
1,383
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5092
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3932
|
| Carcinogenicity (Three-class) |
Non-required
|
