| PUBCHEM ID |
90478832
|
| UNII |
V034SY3Y5Y
|
| Preferred Term |
CLEOMYCIN A2
|
| CAS |
754137-61-6
|
| INCHIKEY |
HQJMSUKHQDRRSI-WHLMJTQYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@H](C)NC([C@@H]([C@@H](c1c[nH]cn1)O[C@H]([C@@H]([C@@H]1O)O[C@@H]([C@@H]([C@@H]2OC(N)=O)O)O[C@@H](CO)[C@@H]2O)O[C@H](CO)[C@@H]1O)NC(c1nc([C@@H](CC(N)=O)NC[C@H](C(N)=O)N)nc(N)c1C)=O)=O)O)C(N[C@H](C1(CC1)O)C(NCCc1nc(-c2nc(C(NCCCS(C)C)=O)cs2)cs
|
| Total Surface Area |
996,27
|
| Relative PSA |
0,51571
|
| TPSA |
683,55
|
| cLogS |
-2,894
|
| MW |
1428,59
|
| cLogP |
-9,8938
|
| H-Acceptors |
38
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
7,7416
|
| DrugScore |
0,472775349386858
|
| 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 |
0,5104
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3911
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5275
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6365
|
| Carcinogenicity (Three-class) |
Non-required
|
