| PUBCHEM ID |
91864485
|
| UNII |
LI716353XP
|
| Preferred Term |
CHONDROITIN DISACCHARIDE .DELTA.DI-6S DISODIUM
|
| CAS |
136132-72-4
|
| INCHIKEY |
RGVBDJMGQRQBGN-VYPPRTDPSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N[C@@H]([C@@H]([C@@H]([C@H](COS(O)(=O)=O)O)O)O[C@H]([C@H]1O)OC(C(O)=O)=C[C@H]1O)C=O)=O
|
| Total Surface Area |
301,41
|
| Relative PSA |
0,62294
|
| TPSA |
254,83
|
| cLogS |
1,02
|
| MW |
459,38
|
| cLogP |
-6,2202
|
| H-Acceptors |
15
|
| H-Donors |
7
|
| Ro5 violations |
2
|
| Druglikeness |
-4,5287
|
| DrugScore |
0,40870098591853
|
| 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 |
-0,4388
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,6405
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,083
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2669
|
| Carcinogenicity (Three-class) |
Non-required
|
