| PUBCHEM ID |
90478831
|
| UNII |
AH0627T77D
|
| Preferred Term |
CLEOMYCIN B2
|
| CAS |
76741-88-3
|
| INCHIKEY |
HHZSNKZXZCTAOT-BEZFEASDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@H](C)NC([C@@H]([C@@H](c1cnc[nH]1)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(NCCCCN=C(N)N)=O)cs2
|
| Total Surface Area |
1018,8
|
| Relative PSA |
0,5456
|
| TPSA |
747,95
|
| cLogS |
-2,26
|
| MW |
1437,53
|
| cLogP |
-11,142
|
| H-Acceptors |
41
|
| H-Donors |
22
|
| Ro5 violations |
3
|
| Druglikeness |
5,6266
|
| DrugScore |
0,483973026090251
|
| 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 |
0,0443
|
| 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 |
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 |
1,415
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5251
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6142
|
| Carcinogenicity (Three-class) |
Non-required
|
