| PUBCHEM ID |
76963935
|
| UNII |
49268TF0LM
|
| Preferred Term |
3-(1-ETHOXYCARBONYL-3-CYCLOHEXYL-(1S)-PROPYL)AMINO-2,3,4,5-TETRAHYDRO-2-OXO-1H-1-(3S)-BENZAZEPINE)-1-ACETIC ACID MONOHYDROCHLORIDE
|
| CAS |
|
| INCHIKEY |
SZHWISITABONEG-FKLPMGAJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOC([C@H](CCC1CCCCC1)N[C@@H](CCc(cccc1)c1N1CC(O)=O)C1=O)=O
|
| Total Surface Area |
338,74
|
| Relative PSA |
0,22799
|
| TPSA |
95,94
|
| cLogS |
-4,338
|
| MW |
430,543
|
| cLogP |
1,2281
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-9,4739
|
| DrugScore |
0,348152195521116
|
| 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 |
0,3713
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3696
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4325
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1871
|
| Carcinogenicity (Three-class) |
Non-required
|
