| PUBCHEM ID |
71587826
|
| UNII |
0Y97N2242B
|
| Preferred Term |
HEXANOYL DIPEPTIDE-3 NORLEUCINE
|
| CAS |
860627-89-0
|
| INCHIKEY |
LAMPQFOTAITAOO-JYJNAYRXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCC(N[C@@H](CCCN=C(N)N)C(N[C@@H](C)C(N[C@@H](CCCC)C(N)=O)=O)=O)=O
|
| Total Surface Area |
379,29
|
| Relative PSA |
0,37929
|
| TPSA |
194,79
|
| cLogS |
-3,57
|
| MW |
455,602
|
| cLogP |
-0,0422
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
-5,073
|
| DrugScore |
0,221573117296404
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4867
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,6797
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2209
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6809
|
| Carcinogenicity (Three-class) |
Non-required
|
