Name |
133550-35-3
|
PubChem link |
133550-35-3
|
Smile |
O=C(NC1(=CC=CC=C1))C(C#N)=CC2(=CC(O)=C(O)C=C2)
|
Download |
kin-133550-35-3.mol2, kin-133550-35-3.pdbqt
|
TPSA |
93,35
|
cLogS |
-3,178
|
MW |
280,282
|
cLogP |
2,2969
|
H-Acceptors |
5
|
H-Donors |
3
|
Ro5 violations |
0
|
Druglikeness |
-1,7495
|
DrugScore |
0,500050456715835
|
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 |
1,1934
|
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 |
Non-substrate
|
CYP450 1A2 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Non-inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Non-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 |
2,0857
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,7789
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
0,6387
|
Acute Oral Toxicity |
IV
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|