| PUBCHEM ID |
91617669
|
| UNII |
M2B3X4HA2W
|
| Preferred Term |
BERNINAMYCIN A
|
| CAS |
58798-97-3
|
| INCHIKEY |
CAFFHXXVDGAVPH-DKFXDEMXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C(N/C(/c1nc(C(NC(C(N[C@@H](C(C)(C)O)C(NC(c2nc(C(NC(C(NC(c3nc(-c(nc(cc4)C(NC(C(NC(C(N)=O)=C)=O)=C)=O)c4-c4nc5cs4)co3)=C)=O)=C)=O)c(C)o2)=C)=O)=O)=C)=O)c(C)o1)=C\C)=O)NC5=O)O
|
| Total Surface Area |
842,15
|
| Relative PSA |
0,46613
|
| TPSA |
477,56
|
| cLogS |
-5,898
|
| MW |
1146,12
|
| cLogP |
0,3061
|
| H-Acceptors |
30
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-4,8469
|
| DrugScore |
0,161771460731466
|
| 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 |
0,6916
|
| 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 |
1,3538
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4729
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4074
|
| Carcinogenicity (Three-class) |
Non-required
|
