| PUBCHEM ID |
75124298
|
| UNII |
I0D08512Q1
|
| Preferred Term |
TREMPAMOTIDE
|
| CAS |
1018833-44-7
|
| INCHIKEY |
PLPWPYMSYPDVMQ-QYSWKWENSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N[C@@H](Cc(cc1)ccc1O)C(N[C@@H](CC(N)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](Cc(cc1)ccc1O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](Cc(cc1)ccc1O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)N
|
| Total Surface Area |
913,76
|
| Relative PSA |
0,39102
|
| TPSA |
474,5
|
| cLogS |
-5,764
|
| MW |
1205,33
|
| cLogP |
-3,1863
|
| H-Acceptors |
28
|
| H-Donors |
16
|
| Ro5 violations |
3
|
| Druglikeness |
-13,855
|
| DrugScore |
0,164734273845999
|
| 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 |
-0,0754
|
| 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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2985
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2591
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4967
|
| Carcinogenicity (Three-class) |
Non-required
|
