| PUBCHEM ID |
91617781
|
| UNII |
1RCD3X0R6E
|
| Preferred Term |
INOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE), 2'-(2-(METHYLAMINO)BENZOATE)
|
| CAS |
|
| INCHIKEY |
ZDRVBNLIJDBJCA-LSCFUAHRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CNc(cccc1)c1C(O[C@@H]1[C@@H](n2c(NC=NC3=O)c3nc2)O[C@@H](CO[P@](O)(O[P@](O)(OP(O)(O)=O)=O)=O)[C@@H]1O)=O
|
| Total Surface Area |
406,24
|
| Relative PSA |
0,60287
|
| TPSA |
316,32
|
| cLogS |
0,123
|
| MW |
641,315
|
| cLogP |
-9,1947
|
| H-Acceptors |
20
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-24,375
|
| DrugScore |
0,17273945108643
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,5155
|
| 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 |
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 |
1,3041
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,557
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6141
|
| Carcinogenicity (Three-class) |
Non-required
|
