| PUBCHEM ID |
76962107
|
| UNII |
K397675HPR
|
| Preferred Term |
(2S)-1-((2S)-3-((((2S)-1-((2S)-2-METHYL-3-SULFANYLPROPANOYL)PYRROLIDIN-2-YL)CARBONYL)SULFANYL)-2-METHYLPROPANOYL)PYRROLIDINE-2-CARBOXYLIC ACID
|
| CAS |
|
| INCHIKEY |
VSMLGFTXXRILDO-MQYQWHSLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CS)C(N(CCC1)[C@@H]1C(SC[C@@H](C)C(N(CCC1)[C@@H]1C(O)=O)=O)=O)=O
|
| Total Surface Area |
302,4
|
| Relative PSA |
0,37189
|
| TPSA |
159,09
|
| cLogS |
-2,071
|
| MW |
416,561
|
| cLogP |
0,6208
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-2,3761
|
| DrugScore |
0,454875814468298
|
| 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 |
0,4402
|
| P-glycoprotein Substrate |
Non-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 |
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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
2,23
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,039
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9229
|
| Carcinogenicity (Three-class) |
Non-required
|
