| PUBCHEM ID |
72941970
|
| UNII |
D5411SHX82
|
| Preferred Term |
THIAZOL-5-YLMETHYL (1S,2S,4S)-1-BENZYL-2-HYDROXY-4-(((2-METHYLPROPOXY)CARBONYL)AMINO)-5-PHENYLPENTYL)CARBAMATE
|
| CAS |
1010809-39-8
|
| INCHIKEY |
NICGAXZYHBZOSD-RNXOBYDBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)COC(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)Cc1ccccc1)=O
|
| Total Surface Area |
415,57
|
| Relative PSA |
0,27295
|
| TPSA |
138,02
|
| cLogS |
-5,471
|
| MW |
525,668
|
| cLogP |
4,397
|
| H-Acceptors |
8
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-11,603
|
| DrugScore |
0,121674128350604
|
| 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 |
0,126
|
| 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 |
High 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 |
1,4656
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5302
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5452
|
| Carcinogenicity (Three-class) |
Non-required
|
