| PUBCHEM ID |
102004490
|
| UNII |
PXJ8W3681R
|
| Preferred Term |
BENZOYLMESACONINE
|
| CAS |
63238-67-5
|
| INCHIKEY |
PULWZCUZNRVAHT-PUAFOYDXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C[C@](COC)([C@@H]1[C@@H]([C@H]2[C@@]([C@@H]([C@@H]3C[C@]4([C@@H]5OC)O)[C@@H]4OC(c4ccccc4)=O)([C@@H]5O)O)OC)[C@H](C4)O)[C@@H]2[C@@]13[C@@H]4OC
|
| Total Surface Area |
391,19
|
| Relative PSA |
0,30417
|
| TPSA |
147,38
|
| cLogS |
-2,306
|
| MW |
589,679
|
| cLogP |
-0,3466
|
| H-Acceptors |
11
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
4,7259
|
| DrugScore |
0,603159887436017
|
| 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 |
0,219
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,3579
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6068
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,0958
|
| Carcinogenicity (Three-class) |
Non-required
|
