| PUBCHEM ID |
118796512
|
| UNII |
0S5Q28668H
|
| Preferred Term |
BISVERTINOQUINOL
|
| CAS |
79950-83-7
|
| INCHIKEY |
ZXWVVZIMJSPORF-FTTFQXIBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]([C@H]([C@@H]([C@](C)(C([C@]1(C)/C2=O)=O)O)/C2=C(\C=C\C=C\C)/O)[C@]11C(CC/C=C/C)=O)(C(O)=C(C)C1=O)O
|
| Total Surface Area |
362,46
|
| Relative PSA |
0,28847
|
| TPSA |
149,2
|
| cLogS |
-3,554
|
| MW |
498,57
|
| cLogP |
3,0655
|
| H-Acceptors |
8
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-1,6134
|
| DrugScore |
0,371701978590006
|
| 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 |
0,7442
|
| 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 |
0,4603
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6416
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2469
|
| Carcinogenicity (Three-class) |
Non-required
|
