SMILES C[C@@H](CCOC(c(cc(cc1)NCc(cc(cc2)O)c2O)c1O)=O)CC(C)(C)C
Download 50453578.mol2, BDB-kin50453578.pdbqt
Total Surface Area 318,27
TPSA 99,02
cLogS -4,129
MW 401,501
cLogP 4,8269
H-Acceptors 6
H-Donors 4
Ro5 violations 0
Druglikeness -7,6902
DrugScore 0,17425092114247
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Human Intestinal Absorption HIA+
Blood-Brain Barrier BBB-
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,7736
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 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 2,263
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) 0,8766
Fish Toxicity High FHMT
Fish Toxicity (pLC50 mg/L) 0,8979
Acute Oral Toxicity III
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Mitochondria
These data are only available for scientific research purposes.