PUBCHEM ID 123133487
UNII 8T3XG6I1X3
Preferred Term 6-TOSYL-6-DEOXYGALACTOSE
CAS 71866-38-1
INCHIKEY CEIQGXFNETWJNQ-LOWDOPEQSA-N
Download mol2, pdbqt
mol2
Smiles Cc(cc1)ccc1S(C[C@@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O)(=O)=O
Total Surface Area 222,8
Relative PSA 0,42199
TPSA 140,51
cLogS -1,801
MW 318,345
cLogP -1,9061
H-Acceptors 7
H-Donors 4
Ro5 violations 0
Druglikeness -13,297
DrugScore 0,465071462015894
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II -0,1203
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
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
Human Ether-a-go-go-Related Gene Inhibition I Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition II Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I High FHMT
Fish Toxicity II 1,9218
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -0,261
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 2,053
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.