| PUBCHEM ID |
76331576
|
| UNII |
8PY38JSG1Y
|
| Preferred Term |
JMV-1645
|
| CAS |
284037-77-0
|
| INCHIKEY |
DSKXSKYPLRUWNI-QSFUMIHFSA-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](C(C1)Cc2c1cccc2)C(N[C@H](CO)C(N[C@@H](CSc(cccc1)c1N1CC(O)=O)C1=O)=O)=O)=O)=O)=O)=O)=O)N
|
| Total Surface Area |
780,74
|
| Relative PSA |
0,40307
|
| TPSA |
425,93
|
| cLogS |
-4,764
|
| MW |
1064,23
|
| cLogP |
-8,8073
|
| H-Acceptors |
25
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-3,5073
|
| DrugScore |
0,200741441311498
|
| 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 |
-0,2946
|
| 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 |
1,4327
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4468
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5199
|
| Carcinogenicity (Three-class) |
Non-required
|
