| PUBCHEM ID |
71460273
|
| UNII |
9P59GES78D
|
| Preferred Term |
MAITOTOXIN
|
| CAS |
59392-53-9
|
| INCHIKEY |
NWQUHAJRFNRIIU-DVGFTKJRSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(CCC(C(C(C)CC(C(/C(/C)=C/CO)=C)O)O)OS(O)(=O)=O)C(C(C)C(C(C(C1OC(C2)C(C)(C3)OC(C4)C2OC(C2O)C4(C)OC(C4)C2OC(C(C(CC(C(C2O)OS(O)(=O)=O)OC(C5)C2OC(CC2OC(C(C6O)O)C7OC6C(C(C6O)O)OC(C8)C6OC(C(CC(CC(C(C6O)O)OC(CC9O)C6OC9C(C(C6)O)OC(C9O)C6(C)OC(C6)C9(C)OC(CC9)C6(
|
| Total Surface Area |
2227,9
|
| Relative PSA |
0,35467
|
| TPSA |
1005,8
|
| cLogS |
-16,375
|
| MW |
3381,92
|
| cLogP |
-9,0004
|
| H-Acceptors |
68
|
| H-Donors |
30
|
| Ro5 violations |
3
|
| Druglikeness |
-7,4943
|
| DrugScore |
0,100056700609321
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1354
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2203
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7488
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7342
|
| Carcinogenicity (Three-class) |
Non-required
|
