| PUBCHEM ID |
91617636
|
| UNII |
951F046A5J
|
| Preferred Term |
ESCULIN SODIUM
|
| CAS |
96997-92-1
|
| INCHIKEY |
ZVHOSRMJDHCBSF-QWFKVUSTSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1Oc(c(O)c1)cc(C=C2)c1OC2=O
|
| Total Surface Area |
228,52
|
| Relative PSA |
0,47497
|
| TPSA |
145,91
|
| cLogS |
-1,664
|
| MW |
340,283
|
| cLogP |
-1,1833
|
| H-Acceptors |
9
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-6,0331
|
| DrugScore |
0,460526947052575
|
| 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 |
-0,673
|
| P-glycoprotein Substrate |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0043
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2883
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3137
|
| Carcinogenicity (Three-class) |
Non-required
|
