| PUBCHEM ID |
76971907
|
| UNII |
AOC8B1C99O
|
| Preferred Term |
3-CYCLOHEXYL-2-(((2S)-2-(((1S)-1-(ETHOXYCARBONYL)BUTYL)AMINO)PROPANOYL)AMINO)PROPANOIC ACID, (2S)-
|
| CAS |
|
| INCHIKEY |
HAVILBPCMGFBSF-BPUTZDHNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC[C@@H](C(OCC)=O)N[C@@H](C)C(N[C@@H](CC1CCCCC1)C(O)=O)=O
|
| Total Surface Area |
303,14
|
| Relative PSA |
0,28086
|
| TPSA |
104,73
|
| cLogS |
-3,184
|
| MW |
370,488
|
| cLogP |
0,1699
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-16,656
|
| DrugScore |
0,422769588978163
|
| 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 |
0,4287
|
| 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 |
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 |
1,9004
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2484
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0684
|
| Carcinogenicity (Three-class) |
Non-required
|
