| PUBCHEM ID |
91799662
|
| UNII |
97CC34KNCU
|
| Preferred Term |
RELENOPRIDE HYDROCHLORIDE
|
| CAS |
1221416-42-7
|
| INCHIKEY |
DMJJYQFHCCNBNI-BOXHHOBZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(c(C(NCC1CCN(CC[C@@H](c(cc2)ccc2F)OC(N)=O)CC1)=O)c1)cc(N)c1Cl
|
| Total Surface Area |
369,17
|
| Relative PSA |
0,24821
|
| TPSA |
119,91
|
| cLogS |
-4,834
|
| MW |
492,977
|
| cLogP |
2,8483
|
| H-Acceptors |
8
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
6,8554
|
| DrugScore |
0,333191230606169
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6665
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,1626
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,494
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6032
|
| Carcinogenicity (Three-class) |
Non-required
|
