| PUBCHEM ID |
86278281
|
| UNII |
D40IV6L3MA
|
| Preferred Term |
THIAZOL-5-YLMETHYL N-((1S,2S,4S)-1-BENZYL-2-HYDROXY-4-(((2S)-2-((HYDROXYMETHYL-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)CARBAMOYL)AMINO)-3-METHYL-BUTANOYL)AMINO)-5-PHENYL-PENTYL)CARBAMATE
|
| CAS |
190649-39-9
|
| INCHIKEY |
CYQJXDGHGQCURZ-XGKFQTDJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)Cc1ccccc1)=O)NC(N(Cc1csc(C(C)C)n1)CO)=O
|
| Total Surface Area |
569,17
|
| Relative PSA |
0,30906
|
| TPSA |
222,49
|
| cLogS |
-6,388
|
| MW |
736,956
|
| cLogP |
4,2142
|
| H-Acceptors |
12
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-6,0588
|
| DrugScore |
1,73354996888401E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5383
|
| 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 |
Substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6312
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4216
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4916
|
| Carcinogenicity (Three-class) |
Non-required
|
