| PUBCHEM ID |
76962797
|
| UNII |
I7RP7LMW6L
|
| Preferred Term |
POLYMYXIN B1 N-PENTAMETHYLSULFONIC ACID
|
| CAS |
|
| INCHIKEY |
DNTWPYHLDGFXQM-CLVRFYFASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)CCCCC(N[C@@H](CCNCS(O)(=O)=O)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CCNCS(O)(=O)=O)C(N[C@@H](CCNC([C@H]([C@@H](C)O)NC([C@H](CCNCS(O)(=O)=O)NC([C@H](CCNCS(O)(=O)=O)NC([C@H](CC(C)C)NC([C@@H](Cc1ccccc1)NC([C@H](CCNCS(O)(=O)=O)N1)=O)=O)=O)=O)=O)=O)C1=O)=O)=
|
| Total Surface Area |
1204,5
|
| Relative PSA |
0,46608
|
| TPSA |
734,46
|
| cLogS |
-4,609
|
| MW |
1673,94
|
| cLogP |
-21,501
|
| H-Acceptors |
44
|
| H-Donors |
23
|
| Ro5 violations |
3
|
| Druglikeness |
-4,1806
|
| DrugScore |
0,202570846573851
|
| 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 |
0,216
|
| 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 |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5603
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3634
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5893
|
| Carcinogenicity (Three-class) |
Non-required
|
