| PUBCHEM ID |
85364156
|
| UNII |
BIW199E18V
|
| Preferred Term |
RELAMORELIN
|
| CAS |
661472-41-9
|
| INCHIKEY |
KUBPNVYPKPWGRJ-LIVOIKKVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(C1(CCNCC1)NC([C@H](Cc1ccccc1)NC([C@@H](Cc1c[nH]c2c1cccc2)NC([C@@H](Cc1csc2c1cccc2)NC([C@@H]1CNCCC1)=O)=O)=O)=O)=O
|
| Total Surface Area |
598,29
|
| Relative PSA |
0,30684
|
| TPSA |
227,58
|
| cLogS |
-6,565
|
| MW |
790,987
|
| cLogP |
2,0964
|
| H-Acceptors |
13
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
5,518
|
| DrugScore |
0,293462754559948
|
| 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 |
-0,3174
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
1,7666
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3772
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5272
|
| Carcinogenicity (Three-class) |
Non-required
|
