| PUBCHEM ID |
90479398
|
| UNII |
IB826O2414
|
| Preferred Term |
42-HYDROXYPALYTOXIN
|
| CAS |
1544691-76-0
|
| INCHIKEY |
AFGYWOQMAMWZKR-AXGWGWBPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@H](C[C@@H]([C@@H](/C(/C)=C/[C@@H](C[C@@H](C)[C@@H](C(N/C=C/C(NCCCO)=O)=O)O)O)O)O)[C@@H]1O)O)O)O)O)O)C[C@H]1O[C@@]2(CCCCCCC[C@@H]([C@@H]([C@H]([C@@H]([C@H]([C@H]3O)O)O)O[C@]3(C[C@@H](
|
| Total Surface Area |
1953,6
|
| Relative PSA |
0,37242
|
| TPSA |
1046,4
|
| cLogS |
-10,818
|
| MW |
2696,16
|
| cLogP |
-5,5668
|
| H-Acceptors |
58
|
| H-Donors |
46
|
| Ro5 violations |
3
|
| Druglikeness |
-7,6284
|
| DrugScore |
6,02063671133865E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0789
|
| 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 |
1,3028
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,442
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8536
|
| Carcinogenicity (Three-class) |
Non-required
|
