| PUBCHEM ID |
76962151
|
| UNII |
MY30811HBP
|
| Preferred Term |
((2S,3S,5S)-2-(2-(2,6-DIMETHYLPHENOXY)ACETAMIDO)-5-((S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANAMIDO)-1,6-DIPHENYLHEXAN-3-YL) 3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOATE, (S)-
|
| CAS |
|
| INCHIKEY |
MXYNNFOWSAAISV-GMKKBYQQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(COc1c(C)cccc1C)=O)OC([C@H](C(C)C)N(CCCN1)C1=O)=O)Cc1ccccc1)=O)N(CCCN1)C1=O
|
| Total Surface Area |
639,63
|
| Relative PSA |
0,21597
|
| TPSA |
158,41
|
| cLogS |
-7,349
|
| MW |
811,033
|
| cLogP |
5,8381
|
| H-Acceptors |
13
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
7,2957
|
| DrugScore |
0,108599075348601
|
| 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 |
0,7557
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6619
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3355
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2785
|
| Carcinogenicity (Three-class) |
Non-required
|
