| PUBCHEM ID |
119025735
|
| UNII |
3VQQ2503I6
|
| Preferred Term |
SCIRPENOL 3-MONOPALMITATE
|
| CAS |
|
| INCHIKEY |
QHIGUUMXCSYCLC-BJNLDGJISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCC(O[C@@H]([C@H]1O[C@@H]2C=C(C)CC[C@]2(CO)[C@]2(C)[C@]11OC1)[C@H]2O)=O
|
| Total Surface Area |
418
|
| Relative PSA |
0,18395
|
| TPSA |
88,52
|
| cLogS |
-5,868
|
| MW |
520,748
|
| cLogP |
6,3822
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-27,849
|
| DrugScore |
1,81209066200801E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3704
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8754
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9519
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,6629
|
| Carcinogenicity (Three-class) |
Non-required
|
