Name |
1110813-31-4
|
PubChem link |
1110813-31-4
|
Smile |
ClC1(=C(F)C=CC(=C1)NC2(=NC=NC=4(C2=CC(NC(=O)C=CCN3(CCCCC3))=C(C=4)OC)))
|
Download |
kin-1110813-31-4.mol2, kin-1110813-31-4.pdbqt
|
TPSA |
79,38
|
cLogS |
-6,017
|
MW |
469,947
|
cLogP |
4,7187
|
H-Acceptors |
7
|
H-Donors |
2
|
Ro5 violations |
0
|
Druglikeness |
-0,60745
|
DrugScore |
0,266933169862355
|
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 |
0,6087
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Inhibitor
|
Renal Organic Cation Transporter |
Inhibitor
|
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
|
AMES Toxicity |
AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,7648
|
hERG inhibition (predictor I) |
Strong inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5487
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,2385
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|