| PUBCHEM ID |
73425538
|
| UNII |
8YR0EYX97M
|
| Preferred Term |
N6-CYCLOPROPYL-9-((1R,4S)-4-((2,5-DIAMINO-6-CHLOROPYRIMIDIN-4-YLOXY)METHYL)CYCLOPENT-2-ENYL(-9H-PURINE-2,6-DIAMINE
|
| CAS |
1443421-69-9
|
| INCHIKEY |
GETKMSKGQYJOPI-SCZZXKLOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(c(Cl)nc(N)n1)c1OC[C@H](C1)C=C[C@H]1n1c2nc(N)nc(NC3CC3)c2nc1
|
| Total Surface Area |
305,1
|
| Relative PSA |
0,42278
|
| TPSA |
168,7
|
| cLogS |
-4,898
|
| MW |
428,887
|
| cLogP |
1,3529
|
| H-Acceptors |
11
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
1,9411
|
| DrugScore |
0,600366865668214
|
| 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 |
0,6357
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2744
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5987
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5256
|
| Carcinogenicity (Three-class) |
Non-required
|
