| PUBCHEM ID |
76968469
|
| UNII |
9Y2LY1JIQK
|
| Preferred Term |
.GAMMA.-GLUTAMYL-S-(2-(2-(3-(((4-CHLORO-3-METHYL-5-ISOXAZOLYL)AMINO)SULFONYL)-2-THIENYL)-2-OXOETHYL)-5,6-DIHYDROXY-3-METHYLPHENYL)-L-CYSTEINYL-GLYCINE, L-
|
| CAS |
1439124-09-0
|
| INCHIKEY |
SVBBZUSELHPUJQ-GJZGRUSLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1noc(NS(c2c(C(Cc(c(C)cc(O)c3O)c3SC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)=O)scc2)(=O)=O)c1Cl
|
| Total Surface Area |
514,03
|
| Relative PSA |
0,50339
|
| TPSA |
350,47
|
| cLogS |
-5,685
|
| MW |
748,209
|
| cLogP |
-2,2784
|
| H-Acceptors |
17
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-15,173
|
| DrugScore |
0,174911670644698
|
| 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 |
0,0652
|
| 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 |
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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4806
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,45
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4807
|
| Carcinogenicity (Three-class) |
Non-required
|
