Name |
93076-89-2
|
PubChem link |
93076-89-2
|
Smile |
S5(C4(=NC(=C(CCN3(CCC(=C(C1(=CC=C(F)C=C1))C2(=CC=CC=C2))CC3))C(N4C=C5)=O)C))
|
Download |
kin-93076-89-2.mol2, kin-93076-89-2.pdbqt
|
TPSA |
61,21
|
cLogS |
-5,693
|
MW |
459,587
|
cLogP |
4,1777
|
H-Acceptors |
4
|
H-Donors |
0
|
Ro5 violations |
0
|
Druglikeness |
5,7956
|
DrugScore |
0,273952720226144
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
high
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability B |
0,8682
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Inhibitor
|
Renal Organic Cation Transporter |
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 |
Inhibitor
|
CYP450 2C19 Inhibitor |
Inhibitor
|
CYP450 3A4 Inhibitor |
Non-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 |
2,8733
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6375
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,218
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|