| PUBCHEM ID |
76957289
|
| UNII |
2E3L06ZXW2
|
| Preferred Term |
DRAFLAZINE, (R)-
|
| CAS |
142276-50-4
|
| INCHIKEY |
IWMYIWLIESDFRZ-HHHXNRCGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC([C@H]1N(CC(Nc(c(Cl)cc(N)c2)c2Cl)=O)CCN(CCCCC(c(cc2)ccc2F)c(cc2)ccc2F)C1)=O
|
| Total Surface Area |
442,5
|
| Relative PSA |
0,1699
|
| TPSA |
104,69
|
| cLogS |
-6,149
|
| MW |
604,527
|
| cLogP |
4,8611
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
2,0854
|
| DrugScore |
0,164853695011268
|
| 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 |
0,7492
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
1,614
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,475
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7487
|
| Carcinogenicity (Three-class) |
Non-required
|
