| Name |
86562-09-6
|
| PubChem link |
86562-09-6
|
| Smile |
S=P4(OC3(C(O)C(N2(C=1(NC(=NC(C=1N=C2)=O)N)))OC3CO4))(O)
|
| Download |
kin-86562-09-6.mol2, kin-86562-09-6.pdbqt
|
| TPSA |
195,35
|
| cLogS |
-3,229
|
| MW |
361,274
|
| cLogP |
-3,2777
|
| H-Acceptors |
11
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-8,5205
|
| DrugScore |
9,83315554938287E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability B |
-0,0363
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,4797
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4414
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,464
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
