| PUBCHEM ID |
73425493
|
| UNII |
Q85JI2VL1N
|
| Preferred Term |
ARCTIGNAN D
|
| CAS |
155661-11-3
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc(C[C@H]([C@@H](Cc(cc1[C@@H](CO)[C@H](c(cc2)cc(OC)c2O)O)cc(OC)c1O)CO1)C1=O)cc1[C@@H]2CO)c1O[C@@H]2c(cc1)cc(OC)c1O
|
| Total Surface Area |
534,23
|
| Relative PSA |
0,28385
|
| TPSA |
193,83
|
| cLogS |
-5,02
|
| MW |
732,776
|
| cLogP |
4,2115
|
| H-Acceptors |
13
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
0,77752
|
| DrugScore |
0,281035890243515
|
| 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 |
0,2975
|
| 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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,0829
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5067
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0865
|
| Carcinogenicity (Three-class) |
Non-required
|
