| PUBCHEM ID |
119058041
|
| UNII |
3M7TX701A4
|
| Preferred Term |
SATOREOTIDE TRIZOXETAN
|
| CAS |
1638746-88-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C(N[C@@H](CSSC[C@H](C(N[C@@H](Cc(cc1)ccc1NC([C@H](CC(N1)=O)NC1=O)=O)C(N[C@H](Cc(cc1)ccc1NC(N)=O)C(N[C@H]1CCCCN)=O)=O)=O)NC([C@H](Cc(cc2)ccc2Cl)NC(CC[C@H](C(O)=O)N2CCN(CC(O)=O)CCN(CC(O)=O)CC2)=O)=O)C(N[C@H](Cc(cc2)ccc2O)C(N)=O)=O)=O)NC1=O)O
|
| Total Surface Area |
1210,9
|
| Relative PSA |
0,41548
|
| TPSA |
657,01
|
| cLogS |
-7,202
|
| MW |
1660,25
|
| cLogP |
-10,149
|
| H-Acceptors |
39
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
-4,9838
|
| DrugScore |
8,30287880103842E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1026
|
| 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 |
Strong 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 |
1,4868
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4553
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7008
|
| Carcinogenicity (Three-class) |
Non-required
|
