Name |
121-40-4
|
PubChem link |
121-40-4
|
Smile |
O=C7(C2(=C(O)C(OC)=C(CC(OC(=O)OC1(=CC=C(O)C=C1))C)C=3(C2=C(C6(=C4(C(=C(O)C(=C(C=34)CC(OC(=O)C5(=CC=CC=C5))C)OC)C(=O)C=C6OC)))C(=C7)OC)))
|
Download |
kin-121-40-4.mol2, kin-121-40-4.pdbqt
|
TPSA |
193,58
|
cLogS |
-9,956
|
MW |
790,772
|
cLogP |
7,681
|
H-Acceptors |
14
|
H-Donors |
3
|
Ro5 violations |
3
|
Druglikeness |
-0,26929
|
DrugScore |
2,13447579819833E-02
|
Mutagenic |
high
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
high
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability B |
0,6732
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Inhibitor
|
P-glycoprotein Inhibitor II |
Inhibitor
|
Renal Organic Cation Transporter |
Non-inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 1A2 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Non-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 |
3,1874
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
1,478
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
0,0336
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
High HBT
|
Subcellular localization |
Mitochondria
|