Name |
837422-57-8
|
PubChem link |
837422-57-8
|
Smile |
O=C(OC1(=C(C=CC=C1C)C))N(C2(=NC(=NC=C2)NC4(=CC=C(N3(CCN(C)CC3))C=C4)))C5(=C(OC)C=C(OC)C=C5)
|
Download |
kin-837422-57-8.mol2, kin-837422-57-8.pdbqt
|
TPSA |
92,29
|
cLogS |
-7,297
|
MW |
568,676
|
cLogP |
5,0067
|
H-Acceptors |
10
|
H-Donors |
1
|
Ro5 violations |
2
|
Druglikeness |
2,2438
|
DrugScore |
5,48504135743145E-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 |
1,3192
|
P-glycoprotein Substrate |
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 |
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 |
2,6534
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6056
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,193
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|