| PUBCHEM ID |
76960465
|
| UNII |
957E1M6P6N
|
| Preferred Term |
FLOCOUMAFEN, CIS-
|
| CAS |
104563-61-3
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(c(cccc1)c1O1)=C([C@@H](C[C@H](C2)c(cc3)ccc3OCc3ccc(C(F)(F)F)cc3)c3c2cccc3)C1=O
|
| Total Surface Area |
388,3
|
| Relative PSA |
0,11883
|
| TPSA |
55,76
|
| cLogS |
-7,471
|
| MW |
542,552
|
| cLogP |
8,0144
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-6,9334
|
| DrugScore |
4,65909809788286E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,726
|
| P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
-0,2903
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3966
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
6,12
|
| Carcinogenicity (Three-class) |
Non-required
|
