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Molecule-Name MolPort-047-408-793
Download mol2, pdbqt
SMILES C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Total-Surface-Area 404,76
TPSA 119,69
Rotatable-Bonds 3
Aromatic-Rings 0
cLogS -4,761
MW 575,784
cLogP 2,7172
H-Acceptors 8
H-Donors 4
Ro5-violations 1
Druglikeness -0,54011
DrugScore 0,3273894
Mutagenic none
Tumorigenic none
Reproductive-Effective none
Irritant none
Rat-Acute-Toxicity 3,3883
Caco-2-Permeability-B -0,0817
Tetrahymena-pyriformis-Toxicity-B 0,4632
Fish-Toxicity-B 1,7253
Caco-2-Permeability Caco2-
Blood-Brain-Barrier BBB+
Human-Intestinal-Absorption HIA+
Fish-Toxicity High FHMT
Acute-Oral-Toxicity III
P-glycoprotein-Inhibitor-B Non-inhibitor
CYP450-2C9-Substrate Non-substrate
Human-Ether-a-go-go-Related-Gene-Inhibition Weak inhibitor
CYP450-3A4-Substrate Substrate
AMES Toxicity Non AMES toxic
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
Biodegradation Not ready biodegradable
CYP450 2D6 Inhibitor Non-inhibitor
Carcinogens Non-carcinogens
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity High HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Lysosome
Carcinogenicity (Three-class) Non-required
CYP450 1A2 Inhibitor Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
CYP450 2D6 Substrate Non-substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Substrate Substrate
Human Ether-a-go-go-Related Gene Inhibition B Non-inhibitor
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These data are only available for scientific research purposes.