Name |
950769-58-1
|
PubChem link |
950769-58-1
|
Smile |
S4(C3(=NC(C2(=CC=C(NC(=O)NC1(=NOC(=C1)C(C)(C)C))C=C2))=CN3C6(=C4C=C(OCCN5(CCOCC5))C=C6)))
|
Download |
kin-950769-58-1.mol2, kin-950769-58-1.pdbqt
|
TPSA |
134,4
|
cLogS |
-5,721
|
MW |
560,677
|
cLogP |
4,7979
|
H-Acceptors |
10
|
H-Donors |
2
|
Ro5 violations |
1
|
Druglikeness |
1,8174
|
DrugScore |
0,253696864349079
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
low
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
0,6625
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
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 |
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 |
2,5432
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5649
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,2335
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|