| PUBCHEM ID |
119026182
|
| UNII |
Z9H9DV1D9T
|
| Preferred Term |
S,S-(2-DIMETHYLAMINO-5-HYDROXY-1,3-PHENYLENE)DIGLUTATHIONE
|
| CAS |
60203-17-0
|
| INCHIKEY |
RAXIAHPUMGUSIG-QAETUUGQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)c(c(SC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)cc(O)c1)c1SC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O
|
| Total Surface Area |
539,77
|
| Relative PSA |
0,5275
|
| TPSA |
391,71
|
| cLogS |
-2,214
|
| MW |
747,802
|
| cLogP |
-8,4595
|
| H-Acceptors |
20
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-17,858
|
| DrugScore |
0,152726394353325
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1544
|
| 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 |
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 |
1,4567
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,0534
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3785
|
| Carcinogenicity (Three-class) |
Non-required
|
