Name |
900515-16-4
|
PubChem link |
900515-16-4
|
Smile |
S1(C(=O)NC(C1=CC=3(OC(C2(=C(O)C=C(F)C=C2))=CC=3))=O)
|
Download |
kin-900515-16-4.mol2, kin-900515-16-4.pdbqt
|
TPSA |
104,84
|
cLogS |
-4,627
|
MW |
305,285
|
cLogP |
2,1834
|
H-Acceptors |
5
|
H-Donors |
2
|
Ro5 violations |
0
|
Druglikeness |
2,6375
|
DrugScore |
0,257345432561989
|
Mutagenic |
high
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability B |
1,0759
|
P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
CYP450 1A2 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Non-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 |
2,4728
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,7788
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,0978
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|