| PUBCHEM ID |
118984400
|
| UNII |
V303FVN95C
|
| Preferred Term |
PRIMYCIN SULFATE
|
| CAS |
30003-49-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[C@H]([C@@H]([C@H](C)CC[C@@H](CCC[C@@H](CCC[C@@H](/C(/C)=C\[C@H]([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCC/C(/C)=C\[C@H](C)[C@H]([C@@H](C)[C@@H](CCCN=C(N)N)O)O1)O)O)O)O)O)O[C@H]([C@@H]2O)O[C@H](CO)[C@H]2O)O)O)O)O)C1=O
|
| Total Surface Area |
846,27
|
| Relative PSA |
0,30178
|
| TPSA |
372,15
|
| cLogS |
-7,653
|
| MW |
1078,43
|
| cLogP |
5,3441
|
| H-Acceptors |
20
|
| H-Donors |
15
|
| Ro5 violations |
4
|
| Druglikeness |
-7,0963
|
| DrugScore |
9,44137959207435E-02
|
| 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 |
-0,5433
|
| 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 |
1,718
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5033
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5882
|
| Carcinogenicity (Three-class) |
Non-required
|
