| PUBCHEM ID |
72942040
|
| UNII |
2TJ3KVE30D
|
| Preferred Term |
THIAZOL-5-YLMETHYL (2S,3R,5R)-3-HYDROXY-5-((S)-2-(3-((2-ISOPROPYLTHIAZOL-4-YL)METHYL)-3-METHYLUREIDO(-3-METHYLBUTANAMIDO)-1,6-DIPHENYLHEXAN-2-YLCARBAMATE
|
| CAS |
1414933-82-6
|
| INCHIKEY |
NCDNCNXCDXHOMX-PHTQWASBSA-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(C)Cc1csc(C(C)C)n1)=O
|
| Total Surface Area |
561,32
|
| Relative PSA |
0,29005
|
| TPSA |
202,26
|
| cLogS |
-6,066
|
| MW |
720,957
|
| cLogP |
4,7152
|
| H-Acceptors |
11
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-7,147
|
| DrugScore |
0,131547626770077
|
| 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 |
0,4657
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,5392
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4544
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6154
|
| Carcinogenicity (Three-class) |
Non-required
|
