Name |
1187595-84-1
|
PubChem link |
1187595-84-1
|
Smile |
S(=O)(=O)(N4(CC(N1(N=CC(=C1)C2(=NC=NC3(=C2C=CN3))))(CC#N)C4))CC
|
Download |
kin-1187595-84-1.mol2, kin-1187595-84-1.pdbqt
|
TPSA |
128,94
|
cLogS |
-3,749
|
MW |
371,424
|
cLogP |
0,9715
|
H-Acceptors |
9
|
H-Donors |
1
|
Ro5 violations |
0
|
Druglikeness |
-2,9215
|
DrugScore |
0,422222095496221
|
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 |
0,3672
|
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 |
2,6819
|
hERG inhibition (predictor I) |
Strong inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,3772
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,6818
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Lysosome
|