| PUBCHEM ID |
119025779
|
| UNII |
T83Y9D15UO
|
| Preferred Term |
3-METHOXY-2-((6-METHOXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-8-YL)OXY)-5-(3-METHYL-2-BUTENYL)PHENOL
|
| CAS |
80955-48-2
|
| INCHIKEY |
RLFQQEPSNGTXRX-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C=Cc1cc(OC)c2)Oc1c2Oc(c(O)cc(CC=C(C)C)c1)c1OC
|
| Total Surface Area |
314,81
|
| Relative PSA |
0,16867
|
| TPSA |
57,15
|
| cLogS |
-5,851
|
| MW |
396,481
|
| cLogP |
5,6187
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-2,6346
|
| DrugScore |
0,207728145933792
|
| 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 |
1,4479
|
| P-glycoprotein Substrate |
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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-0,8526
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,4026
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0693
|
| Carcinogenicity (Three-class) |
Non-required
|
