Name |
82005-12-7
|
PubChem link |
82005-12-7
|
Smile |
O=C(C2(=C1(OC(C=CC1=C(O)C(=C2O)CC3(=C(O)C(=C(O)C(=C3O)C)C(=O)C))(C)C)))C=CC4(=CC=CC=C4)
|
Download |
kin-82005-12-7.mol2, kin-82005-12-7.pdbqt
|
TPSA |
144,52
|
cLogS |
-6,358
|
MW |
516,544
|
cLogP |
4,633
|
H-Acceptors |
8
|
H-Donors |
5
|
Ro5 violations |
1
|
Druglikeness |
-1,3931
|
DrugScore |
0,166614423664426
|
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 |
0,9591
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Non-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 |
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 |
AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,7371
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
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Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
1,7193
|
Fish Toxicity |
High FHMT
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Fish Toxicity (pLC50 mg/L) |
0,1168
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Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
High HBT
|
Subcellular localization |
Mitochondria
|