| PUBCHEM ID |
71587561
|
| UNII |
597OE4BMXL
|
| Preferred Term |
NEOARCTIN A
|
| CAS |
163318-69-2
|
| INCHIKEY |
KFWLSSAUIJYWLQ-SYQUUIDJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(ccc(C[C@H](CO1)[C@H](Cc(cc2)cc(OC)c2Oc(ccc(C[C@H](CO2)[C@H](Cc(cc3OC)cc(OC)c3O)C2=O)c2)c2OC)C1=O)c1)c1OC
|
| Total Surface Area |
563,51
|
| Relative PSA |
0,22924
|
| TPSA |
137,44
|
| cLogS |
-7,619
|
| MW |
742,815
|
| cLogP |
5,7747
|
| H-Acceptors |
12
|
| H-Donors |
1
|
| Ro5 violations |
3
|
| Druglikeness |
0,39139
|
| DrugScore |
0,147400901805747
|
| 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 |
0,8667
|
| P-glycoprotein Substrate |
Non-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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
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 |
0,4256
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7424
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8178
|
| Carcinogenicity (Three-class) |
Non-required
|
