| PUBCHEM ID |
90479033
|
| UNII |
69MID602NR
|
| Preferred Term |
SALMYCIN A
|
| CAS |
163596-94-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN[C@@H](CO)[C@H]([C@H]([C@@H]([C@H](C=O)O[C@H](/C(/[C@H]1O)=N/O)O[C@H](COC(CCC(N(CCCCCNC(CCC(N(CCCCCNC(CCC(N(CCCCCO)O)=O)=O)O)=O)=O)O)=O)=O)[C@H]1O)O)O)O
|
| Total Surface Area |
755,38
|
| Relative PSA |
0,42617
|
| TPSA |
427,88
|
| cLogS |
-1,78
|
| MW |
1000,06
|
| cLogP |
-4,5447
|
| H-Acceptors |
28
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-10,424
|
| DrugScore |
8,84886672987665E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4593
|
| 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 |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,6948
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2647
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5669
|
| Carcinogenicity (Three-class) |
Non-required
|
