| PUBCHEM ID |
76961292
|
| UNII |
46658IQN7V
|
| Preferred Term |
AFOXOLANER, (S)-
|
| CAS |
1096103-99-9
|
| INCHIKEY |
OXDDDHGGRFRLEE-QHCPKHFHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=C(CNC(c1ccc(C(C2)=NO[C@@]2(C(F)(F)F)c2cc(C(F)(F)F)cc(Cl)c2)c2ccccc12)=O)NCC(F)(F)F
|
| Total Surface Area |
401
|
| Relative PSA |
0,17584
|
| TPSA |
79,79
|
| cLogS |
-8,975
|
| MW |
625,874
|
| cLogP |
7,0646
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-5,698
|
| DrugScore |
2,41650629811176E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7692
|
| 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 |
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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2813
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6173
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6641
|
| Carcinogenicity (Three-class) |
Non-required
|
