SMILES OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1Oc(cccc1[C@@H]([C@@H](c2c3c(O[C@H]([C@H]([C@@H]4O)O)O[C@@H](CO)[C@@H]4O)ccc2)c(cc(cc2O)C(O)=O)c2C3=O)c2cc(C(O)=O)cc(O)c22)c1C2=O
Download 281.mol2, BDB-kin281.pdbqt
Total Surface Area 563,26
TPSA 347,96
cLogS -6,194
MW 862,744
cLogP -0,9974
H-Acceptors 20
H-Donors 12
Ro5 violations 3
Druglikeness -4,2468
DrugScore 0,158030658114903
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 -1,1017
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 AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 2,1271
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,323
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 1,0753
Acute Oral Toxicity IV
Carcinogens Non-carcinogens
Honey Bee Toxicity High HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.