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
|