Name |
1032900-25-6
|
PubChem link |
1032900-25-6
|
Smile |
ClC3(=C(N=C(NC2(=C(OC(C)C)C=C(C1(CCNCC1))C(=C2)C))N=C3)NC4(=C(S(=O)(=O)C(C)C)C=CC=C4))
|
Download |
kin-1032900-25-6.mol2, kin-1032900-25-6.pdbqt
|
TPSA |
113,62
|
cLogS |
-7,927
|
MW |
558,145
|
cLogP |
6,2583
|
H-Acceptors |
8
|
H-Donors |
3
|
Ro5 violations |
2
|
Druglikeness |
1,315
|
DrugScore |
0,191110087978176
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB-
|
Caco-2 Permeability |
Caco2-
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Caco-2 Permeability B |
1,0862
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
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 |
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 |
2,5247
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4905
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,4067
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Lysosome
|