| PUBCHEM ID |
91800179
|
| UNII |
RH78DHY1JZ
|
| Preferred Term |
DINOPHYSISTOXIN 2
|
| CAS |
139933-46-3
|
| INCHIKEY |
BRFKTXCAUCYQBT-KIXJXINUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C[C@@H]([C@H](C([C@H]1O)=C)O[C@H](CC2)[C@H]1O[C@@]2(CC1)O[C@H]1/C=C/[C@@H](C)[C@H](CC(C)=C1)O[C@]11O[C@H](C[C@](C)(C(O)=O)O)CC[C@@H]1O)O)[C@H](CCC1)O[C@@]11OCCC[C@H]1C
|
| Total Surface Area |
584,3
|
| Relative PSA |
0,25422
|
| TPSA |
182,83
|
| cLogS |
-6,822
|
| MW |
805,011
|
| cLogP |
3,6988
|
| H-Acceptors |
13
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-4,9408
|
| DrugScore |
0,131280215146179
|
| 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 |
0,313
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,5143
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9784
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,626
|
| Carcinogenicity (Three-class) |
Non-required
|
