| PUBCHEM ID |
76966964
|
| UNII |
UE881PZ96S
|
| Preferred Term |
2,2'-(METHYLENEBIS(AZANEDIYL))BIS(9-((2-HYDROXYETHOXY)METHYL)-1H-PURIN-6(9H)-ONE) MONOVALINATE
|
| CAS |
|
| INCHIKEY |
WGSTYMPSKYAUNV-ZDUSSCGKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(OCCOCn1c(NC(NCNC(Nc2c3ncn2COCCO)=NC3=O)=NC2=O)c2nc1)=O)N
|
| Total Surface Area |
417,68
|
| Relative PSA |
0,4837
|
| TPSA |
233,63
|
| cLogS |
-3,998
|
| MW |
561,558
|
| cLogP |
-2,1401
|
| H-Acceptors |
18
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-20,394
|
| DrugScore |
0,171772817698844
|
| 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 |
-0,2528
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5542
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4257
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1693
|
| Carcinogenicity (Three-class) |
Non-required
|
