Name |
871700-17-3
|
PubChem link |
871700-17-3
|
Smile |
IC5(=CC(F)=C(NC=1(N(C(=O)C(C)=C2(C=1C(=O)N(C(=O)N2C3(=CC(NC(=O)C)=CC=C3))C4(CC4)))C))C=C5)
|
Download |
kin-871700-17-3.mol2, kin-871700-17-3.pdbqt
|
TPSA |
102,06
|
cLogS |
-7,248
|
MW |
615,398
|
cLogP |
3,6356
|
H-Acceptors |
9
|
H-Donors |
2
|
Ro5 violations |
1
|
Druglikeness |
4,601
|
DrugScore |
0,293803526048548
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
1,0897
|
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 |
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 |
AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,3412
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,7847
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,3886
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|