SMILES NC[C@@H]([C@H]([C@@H]([C@H]1N)O)O)O[C@@H]1O[C@H]([C@@H](CO)O[C@H]1O[C@H]([C@H]([C@@H](C[C@@H]2N)N)O)[C@@H]2O[C@H]([C@@H]([C@H]2O)N)O[C@H](CN)[C@H]2O)[C@H]1O
Download 19.mol2, BDB-kin19.pdbqt
Total Surface Area 407,61
TPSA 353,11
cLogS 0,16
MW 614,647
cLogP -9,5965
H-Acceptors 19
H-Donors 13
Ro5 violations 3
Druglikeness 2,6059
DrugScore 0,578531905495461
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 -0,4162
P-glycoprotein Substrate Non-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 Non AMES toxic
Carcinogenicity (Three-class) Non-required
Biodegradation Not ready biodegradable
Rat Acute Toxicity 1,485
hERG inhibition (predictor I) Weak inhibitor
hERG inhibition (predictor II) Non-inhibitor
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) -0,0594
Fish Toxicity Low FHMT
Fish Toxicity (pLC50 mg/L) 1,9649
Acute Oral Toxicity IV
Carcinogens Non-carcinogens
Honey Bee Toxicity Low HBT
Subcellular localization Lysosome
These data are only available for scientific research purposes.