| PUBCHEM ID |
76959255
|
| UNII |
HEH4938D7K
|
| Preferred Term |
LOTILANER
|
| CAS |
1369852-71-0
|
| INCHIKEY |
HDKWFBCPLKNOCK-SFHVURJKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1c(C(NCC(NCC(F)(F)F)=O)=O)sc(C(C2)=NO[C@@]2(C(F)(F)F)c(cc2Cl)cc(Cl)c2Cl)c1
|
| Total Surface Area |
375,98
|
| Relative PSA |
0,24169
|
| TPSA |
108,03
|
| cLogS |
-8,527
|
| MW |
596,762
|
| cLogP |
6,5266
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-3,8644
|
| DrugScore |
3,92199662872972E-02
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,0056
|
| 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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4514
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5715
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6935
|
| Carcinogenicity (Three-class) |
Non-required
|
