Name |
1037624-75-1
|
PubChem link |
1037624-75-1
|
Smile |
N5(=NC(N4(N=C(NC3(=CC1(=C(CCC(CC1)N2(CCCC2))C=C3)))N=C4N))=CC7(=C5C6(=C(C=CC=C6)CCC7)))
|
Download |
kin-1037624-75-1.mol2, kin-1037624-75-1.pdbqt
|
TPSA |
97,78
|
cLogS |
-5,672
|
MW |
506,656
|
cLogP |
6,1299
|
H-Acceptors |
8
|
H-Donors |
2
|
Ro5 violations |
2
|
Druglikeness |
4,2223
|
DrugScore |
0,305766254298528
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability B |
0,9162
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Non-inhibitor
|
P-glycoprotein Inhibitor II |
Non-inhibitor
|
Renal Organic Cation Transporter |
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 |
Inhibitor
|
CYP450 3A4 Inhibitor |
Non-inhibitor
|
CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
AMES Toxicity |
Non AMES toxic
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Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,6439
|
hERG inhibition (predictor I) |
Strong inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
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Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4495
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Fish Toxicity |
High FHMT
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Fish Toxicity (pLC50 mg/L) |
1,5593
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Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|