| PUBCHEM ID |
71586807
|
| UNII |
R63V8Q8M4R
|
| Preferred Term |
GLYCYRRHETINYL STEARATE
|
| CAS |
4827-59-2
|
| INCHIKEY |
NZGKLLOWEPXNDG-SSCMEWPNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCC(O[C@@H](CC1)C(C)(C)[C@H](CC[C@@]2(C)[C@](C)(CC[C@@](C)(CC3)[C@H]4C[C@@]3(C)C(O)=O)C4=C3)[C@@]1(C)[C@H]2C3=O)=O
|
| Total Surface Area |
594,85
|
| Relative PSA |
0,1046
|
| TPSA |
80,67
|
| cLogS |
-10,51
|
| MW |
737,158
|
| cLogP |
13,111
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-26,636
|
| DrugScore |
0,066216420373739
|
| 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 |
0,9294
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
-0,0553
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,5901
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9455
|
| Carcinogenicity (Three-class) |
Non-required
|
