| PUBCHEM ID |
76960933
|
| UNII |
6QF4KW8OG7
|
| Preferred Term |
N-ACETYLGLUCOSAMINYL URSODEOXYCHOLIC ACID
|
| CAS |
145624-10-8
|
| INCHIKEY |
OJWRORNYMMWQQM-ISPNGHFPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CCC(O)=O)[C@@H](CC1)[C@@](C)(CC[C@@H]2[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]1[C@@H]2[C@H]3O[C@@H]([C@@H]([C@H]1O)NC(C)=O)O[C@H](CO)[C@H]1O
|
| Total Surface Area |
428,43
|
| Relative PSA |
0,28719
|
| TPSA |
165,78
|
| cLogS |
-4,853
|
| MW |
595,771
|
| cLogP |
2,2048
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
-2,4533
|
| DrugScore |
0,249774749833236
|
| 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 |
-0,1646
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
1,3342
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5802
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8422
|
| Carcinogenicity (Three-class) |
Non-required
|
