Name |
1009820-21-6
|
PubChem link |
1009820-21-6
|
Smile |
ClC4(=CC(NC2(=NC=1(C(=CC=C(C=1)C(=O)O)C=3(C2=CC=NC=3))))=CC=C4)
|
Download |
kin-1009820-21-6.mol2, kin-1009820-21-6.pdbqt
|
TPSA |
75,11
|
cLogS |
-5,985
|
MW |
349,776
|
cLogP |
3,9716
|
H-Acceptors |
5
|
H-Donors |
2
|
Ro5 violations |
0
|
Druglikeness |
-0,75006
|
DrugScore |
0,203321062740218
|
Mutagenic |
none
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability B |
1,157
|
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 |
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 |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,2721
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6291
|
Fish Toxicity |
Low FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,6325
|
Acute Oral Toxicity |
IV
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|