| PUBCHEM ID |
76966075
|
| UNII |
19A86ZW520
|
| Preferred Term |
CIGUATOXIN-3
|
| CAS |
139341-09-6
|
| INCHIKEY |
RWSYPPRKMNWNII-JECWBDJGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](C)[C@@]1(OCCC1)O[C@@H]1[C@@H]([C@H]2C)O)[C@@H]1O[C@H](C1)[C@H]2O[C@H](C[C@H](C)C2)[C@H]1O[C@H](C[C@@H]1O[C@H](C/C=C\C[C@@H]3O[C@@H]4C=C5)[C@H](C6)O[C@@H]3C=C[C@@H]4O[C@H](C[C@@H]3O[C@H]4[C@H]7O[C@H](/C=C/[C@H](CO)O)C=CC4)[C@H]5O[C@@H]3[C@H]7
|
| Total Surface Area |
768,25
|
| Relative PSA |
0,25447
|
| TPSA |
221,14
|
| cLogS |
-8,653
|
| MW |
1095,32
|
| cLogP |
1,6857
|
| H-Acceptors |
18
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-3,1387
|
| DrugScore |
0,131242819407548
|
| 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 |
0,0291
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4108
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8975
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,6154
|
| Carcinogenicity (Three-class) |
Non-required
|
