| PUBCHEM ID |
72941816
|
| UNII |
0Q530QPY8J
|
| Preferred Term |
B-10324
|
| CAS |
432491-48-0
|
| INCHIKEY |
YSGWEQONUDGADI-MBPAGMEASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NCCCC[C@H](C(N[C@H](CCCN=C(N)N)C(N(CCC1)[C@H]1C(N(C[C@H](C1)O)[C@H]1C(NCC(N[C@H](C1CCCC1)C(N[C@H](CO)C(N(Cc1c(C2)cccc1)[C@@H]2C(N[C@@H](C1CCCC1)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)NC([C@@H](CCCCN)NC(/C=C/c(c(F)c(c(F)c1F)F)c1F)=O)=O
|
| Total Surface Area |
1041,5
|
| Relative PSA |
0,3324
|
| TPSA |
458,83
|
| cLogS |
-8,373
|
| MW |
1414,54
|
| cLogP |
-5,6085
|
| H-Acceptors |
29
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-1,1905
|
| DrugScore |
0,159256899945528
|
| 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 |
-0,3258
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3518
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5289
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6378
|
| Carcinogenicity (Three-class) |
Non-required
|
