| PUBCHEM ID |
71725699
|
| UNII |
M7VX9GXW7A
|
| Preferred Term |
DEOXYTRYPTOQUIVALINE
|
| CAS |
60676-57-5
|
| INCHIKEY |
IMOPNDYCCIZBPJ-STOWFVKWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@H](C(N1[C@@H](C[C@]([C@H]2NC3(C)C)(c(cccc4)c4N2C3=O)O2)C2=O)=Nc(cccc2)c2C1=O)OC(C)=O
|
| Total Surface Area |
370,93
|
| Relative PSA |
0,2756
|
| TPSA |
117,61
|
| cLogS |
-4,592
|
| MW |
530,579
|
| cLogP |
2,1132
|
| H-Acceptors |
10
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
4,6278
|
| DrugScore |
0,546377573765766
|
| 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 |
0,9031
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Non-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 |
0,8736
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5206
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3912
|
| Carcinogenicity (Three-class) |
Non-required
|
