| PUBCHEM ID |
72941753
|
| UNII |
G7D7846X1N
|
| Preferred Term |
PARADISIN A
|
| CAS |
198343-05-4
|
| INCHIKEY |
AGWWNHLHAZTYCS-OBKSYJDZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@H](CC/C(/C)=C/COc1c(cco2)c2cc(O2)c1C=CC2=O)OC(C)(C)[C@H](CC/C(/C)=C/COc1c(C=CC(O2)=O)c2cc2c1cco2)O)O
|
| Total Surface Area |
557,16
|
| Relative PSA |
0,23422
|
| TPSA |
147,03
|
| cLogS |
-9,299
|
| MW |
726,816
|
| cLogP |
8,1895
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
3
|
| Druglikeness |
-4,5115
|
| DrugScore |
4,23991146128699E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3122
|
| 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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,4415
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,2646
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,2727
|
| Carcinogenicity (Three-class) |
Non-required
|
