Name |
1173022-21-3
|
PubChem link |
1173022-21-3
|
Smile |
O=C3(N1(C(=NC2(=C1C=CC=C2))C=5(C=CC(=C4(C=5(C3=CC=C4)))C(=O)O)))
|
Download |
kin-1173022-21-3.mol2, kin-1173022-21-3.pdbqt
|
TPSA |
72,19
|
cLogS |
-6,66
|
MW |
314,299
|
cLogP |
3,6949
|
H-Acceptors |
5
|
H-Donors |
1
|
Ro5 violations |
0
|
Druglikeness |
1,4769
|
DrugScore |
0,171663808769608
|
Mutagenic |
low
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
low
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,9269
|
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 |
Inhibitor
|
CYP450 2D6 Inhibitor |
Inhibitor
|
CYP450 2C19 Inhibitor |
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 |
2,2028
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
Low TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,156
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,6116
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|