| PUBCHEM ID |
122706879
|
| UNII |
ZR4082285J
|
| Preferred Term |
TRICHOVERRIN C
|
| CAS |
145400-90-4
|
| INCHIKEY |
PVKFSHHZALBPOK-YFSQMDEOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H](/C=C/C=C\C(O[C@H](C1)[C@]2(C)[C@@](COC(C/C(/C)=C/CO)=O)(CCC(C)=C3)[C@@H]3O[C@H]1[C@]12OC1)=O)O)O
|
| Total Surface Area |
403,21
|
| Relative PSA |
0,28033
|
| TPSA |
135,05
|
| cLogS |
-3,462
|
| MW |
532,628
|
| cLogP |
2,3264
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-4,8354
|
| DrugScore |
6,73780515257383E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1053
|
| 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 |
0,7796
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,936
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,1535
|
| Carcinogenicity (Three-class) |
Non-required
|
