BindingDB Link |
50453568
|
SMILES |
Oc(cc1)cc(CNc(cc2)cc(C(OCCC3(CC(C4)C5)CC5CC4C3)=O)c2O)c1O
|
Download |
50453568.mol2, BDB-kin50453568.pdbqt
|
Total Surface Area |
322,53
|
TPSA |
99,02
|
cLogS |
-4,977
|
MW |
437,534
|
cLogP |
4,3584
|
H-Acceptors |
6
|
H-Donors |
4
|
Ro5 violations |
0
|
Druglikeness |
0,27069
|
DrugScore |
0,409898758574845
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability I |
Caco2-
|
Caco-2 Permeability II |
0,3517
|
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 |
Non-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 |
Low CYP Inhibitory Promiscuity
|
AMES Toxicity |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,1775
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5749
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
0,9738
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|