Name |
796967-16-3
|
PubChem link |
796967-16-3
|
Smile |
FC4(=C(NC(=O)NC3(=CC=C(C2(=C1(C(=NNC1=CC=C2)N)))C=C3))C=C(C)C=C4)
|
Download |
kin-796967-16-3.mol2, kin-796967-16-3.pdbqt
|
TPSA |
95,83
|
cLogS |
-7,063
|
MW |
375,406
|
cLogP |
3,7895
|
H-Acceptors |
6
|
H-Donors |
4
|
Ro5 violations |
0
|
Druglikeness |
0,30235
|
DrugScore |
7,61029292682387E-02
|
Mutagenic |
high
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
high
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,6837
|
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 |
Inhibitor
|
CYP450 3A4 Inhibitor |
Inhibitor
|
CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
AMES Toxicity |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,6035
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5057
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,5103
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|