Name |
1188890-41-6
|
PubChem link |
1188890-41-6
|
Smile |
ClC3(=CC=C(C=CCN(CC2(=C(N(S(=O)(=O)C1(=CC=C(OC)C=C1))CCO)C=CC=C2))C)C=C3)
|
Download |
kin-1188890-41-6.mol2, kin-1188890-41-6.pdbqt
|
TPSA |
78,46
|
cLogS |
-4,96
|
MW |
501,045
|
cLogP |
3,6817
|
H-Acceptors |
6
|
H-Donors |
1
|
Ro5 violations |
1
|
Druglikeness |
5,9946
|
DrugScore |
0,504794722096733
|
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 |
0,7532
|
P-glycoprotein Substrate |
Non-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 |
Inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
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 |
2,4678
|
hERG inhibition (predictor I) |
Strong inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6029
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,1661
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|