Name |
989-51-5
|
PubChem link |
989-51-5
|
Smile |
O=C(OC1(C(OC=2(C=C(O)C=C(C=2(C1))O))C3(=CC(O)=C(O)C(=C3)O)))C4(=CC(O)=C(O)C(=C4)O)
|
Download |
kin-989-51-5.mol2, kin-989-51-5.pdbqt
|
TPSA |
197,37
|
cLogS |
-2,16
|
MW |
458,374
|
cLogP |
2,0543
|
H-Acceptors |
11
|
H-Donors |
8
|
Ro5 violations |
2
|
Druglikeness |
-0,32874
|
DrugScore |
0,545493663535709
|
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 |
-0,8602
|
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 |
Non-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 |
2,6643
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6679
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
0,726
|
Acute Oral Toxicity |
IV
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
High HBT
|
Subcellular localization |
Mitochondria
|