Name |
112953-11-4
|
PubChem link |
112953-11-4
|
Smile |
O=C1(NC(O)C=3(C1=C7(C=2(N(C6(OC(N5(C=2C=3C4(=C5(C=CC=C4))))(C(OC)C(C6)NC)C))C8(=C7C=CC=C8)))))
|
Download |
kin-112953-11-4.mol2, kin-112953-11-4.pdbqt
|
TPSA |
89,68
|
cLogS |
-6,45
|
MW |
482,538
|
cLogP |
4,2142
|
H-Acceptors |
8
|
H-Donors |
3
|
Ro5 violations |
0
|
Druglikeness |
5,0622
|
DrugScore |
0,38826857371658
|
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 |
0,5344
|
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 |
2,5979
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5876
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Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,2014
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Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Nucleus
|