Name |
120166-69-0
|
PubChem link |
120166-69-0
|
Smile |
S=C1(N(C(=O)C=2(C=CC=CC=2(N1)))CCN5(CCC(=C(C3(=CC=C(F)C=C3))C4(=CC=C(F)C=C4))CC5))
|
Download |
kin-120166-69-0.mol2, kin-120166-69-0.pdbqt
|
TPSA |
67,67
|
cLogS |
-5,831
|
MW |
489,589
|
cLogP |
4,4557
|
H-Acceptors |
4
|
H-Donors |
1
|
Ro5 violations |
0
|
Druglikeness |
4,4233
|
DrugScore |
0,242960035027743
|
Mutagenic |
none
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Tumorigenic |
none
|
Reproductive Effective |
high
|
Irritant |
none
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Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
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Caco-2 Permeability B |
0,9033
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Inhibitor
|
Renal Organic Cation Transporter |
Inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 1A2 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Inhibitor
|
CYP450 2D6 Inhibitor |
Inhibitor
|
CYP450 2C19 Inhibitor |
Inhibitor
|
CYP450 3A4 Inhibitor |
Inhibitor
|
CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
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AMES Toxicity |
Non AMES toxic
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Carcinogenicity (Three-class) |
Non-required
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Biodegradation |
Not ready biodegradable
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Rat Acute Toxicity |
2,6316
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hERG inhibition (predictor I) |
Weak inhibitor
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hERG inhibition (predictor II) |
Inhibitor
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Tetrahymena Pyriformis Toxicity |
High TPT
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Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6768
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Fish Toxicity |
High FHMT
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Fish Toxicity (pLC50 mg/L) |
1,4966
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Acute Oral Toxicity |
III
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Carcinogens |
Non-carcinogens
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Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|