| PUBCHEM ID |
76970588
|
| UNII |
Z4I71564Y6
|
| Preferred Term |
2-AMINO-7-((2-((2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)METHOXY)ETHOXY)METHYL)-1,7-DIHYDRO-6H-PURIN-6-ONE
|
| CAS |
|
| INCHIKEY |
ZKDRLENQIACTMV-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(Nc1c2ncn1COCCOCn1c(C(N=C(N)N3)=O)c3nc1)=NC2=O
|
| Total Surface Area |
278,38
|
| Relative PSA |
0,56843
|
| TPSA |
189,06
|
| cLogS |
-3,264
|
| MW |
388,347
|
| cLogP |
-2,0138
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-3,8681
|
| DrugScore |
0,422842833107483
|
| 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 |
-0,0446
|
| 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 |
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 |
1,5703
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3684
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0617
|
| Carcinogenicity (Three-class) |
Non-required
|
