Name |
915019-65-7
|
PubChem link |
915019-65-7
|
Smile |
O=C5(N(C1(=CC=C(C(C#N)(C)C)C=C1))C=6(C=2(C(=CC=C(C=2)C=3(C=NC4(=CC=CC=C4(C=3))))N=CC=6(N5C))))
|
Download |
kin-915019-65-7.mol2, kin-915019-65-7.pdbqt
|
TPSA |
73,12
|
cLogS |
-9,336
|
MW |
469,547
|
cLogP |
6,2031
|
H-Acceptors |
6
|
H-Donors |
0
|
Ro5 violations |
1
|
Druglikeness |
-6,8855
|
DrugScore |
0,047638184734188
|
Mutagenic |
high
|
Tumorigenic |
low
|
Reproductive Effective |
low
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability B |
1,5528
|
P-glycoprotein Substrate |
Non-substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Inhibitor
|
Renal Organic Cation Transporter |
Non-inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 1A2 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Non-inhibitor
|
CYP450 3A4 Inhibitor |
Inhibitor
|
CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
AMES Toxicity |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,6001
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,7278
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,0834
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|