| PUBCHEM ID |
70689365
|
| UNII |
33T0RM4BF6
|
| Preferred Term |
DELPARANTAG PENTAHYDROCHLORIDE
|
| CAS |
1294448-66-0
|
| INCHIKEY |
UTMBEAYHQCZLHT-OEGPGOKOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(ccc(NC([C@H](CCCCN)NC(c(cc(cc1)NC([C@H](CCCCN)NC(c(cc(cc2)NC([C@H](CCCCN)NC(c(cc(cc3)NC([C@H](CCCCN)N)=O)c3OC)=O)=O)c2OC)=O)=O)c1OC)=O)=O)c1)c1C(N)=O
|
| Total Surface Area |
885,08
|
| Relative PSA |
0,35721
|
| TPSA |
413,81
|
| cLogS |
-8,553
|
| MW |
1126,32
|
| cLogP |
1,1317
|
| H-Acceptors |
25
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-4,1933
|
| DrugScore |
0,129126810520467
|
| 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 |
0,6717
|
| 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 |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
1,185
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,196
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2577
|
| Carcinogenicity (Three-class) |
Non-required
|
