| PUBCHEM ID |
70683013
|
| UNII |
48V353KY77
|
| Preferred Term |
STEFFIMYCIN
|
| CAS |
11033-34-4
|
| INCHIKEY |
HWMJTJZEJBSVCG-GPDBLRFJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@H]([C@H]1OC)O)O)O[C@H]1O[C@@H]([C@@H]([C@]1(C)O)OC)c(c(O)c(c(C(c2cc(OC)cc(O)c22)=O)c3)C2=O)c3C1=O
|
| Total Surface Area |
386,73
|
| Relative PSA |
0,39981
|
| TPSA |
198,51
|
| cLogS |
-4,655
|
| MW |
574,533
|
| cLogP |
0,6912
|
| H-Acceptors |
13
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
1,9347
|
| DrugScore |
0,228441033299808
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,3602
|
| 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 |
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 |
High FHMT
|
| Fish Toxicity II |
0,4064
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3422
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,819
|
| Carcinogenicity (Three-class) |
Non-required
|
