| PUBCHEM ID |
71587832
|
| UNII |
8K14HJF88S
|
| Preferred Term |
ACETYL OCTAPEPTIDE-3
|
| CAS |
868844-74-0
|
| INCHIKEY |
QGGBBQJHVCVVKM-XOBYPWAZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(N[C@@H](CC(O)=O)C(N)=O)=O)NC([C@H](CCCN=C(N)N)NC([C@H](CCCN=C(N)N)NC([C@H](CCC(N)=O)NC([C@H](CCSC)NC([C@H](CCC(O)=O)NC([C@H](CCC(O)=O)NC(C)=O)=C)=O)=O)=O)=O)=O
|
| Total Surface Area |
817,71
|
| Relative PSA |
0,51313
|
| TPSA |
567,91
|
| cLogS |
-4,291
|
| MW |
1073,2
|
| cLogP |
-9,0421
|
| H-Acceptors |
31
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
1,5514
|
| DrugScore |
0,381425867293535
|
| 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 |
-0,3598
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6356
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2023
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,648
|
| Carcinogenicity (Three-class) |
Non-required
|
