| PUBCHEM ID |
102598107
|
| UNII |
Q5FGX112E5
|
| Preferred Term |
2-(2-HYDROXY-4-(3-HYDROXYPROPYL)PHENOXY)-1-(4-HYDROXY-3-METHOXYPHENYL)-1,3-PROPANEDIOL, (S,S)-(+/-)-
|
| CAS |
62137-27-3
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc([C@H]([C@@H](CO)Oc(ccc(CCCO)c1)c1O)O)cc1)c1O
|
| Total Surface Area |
277,07
|
| Relative PSA |
0,30859
|
| TPSA |
119,61
|
| cLogS |
-2,084
|
| MW |
364,393
|
| cLogP |
1,3261
|
| H-Acceptors |
7
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-6,2093
|
| DrugScore |
0,442514310670174
|
| 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 |
0,5496
|
| 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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
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 |
1,8988
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1895
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,7769
|
| Carcinogenicity (Three-class) |
Non-required
|
