| PUBCHEM ID |
91810605
|
| UNII |
PLE3FG4R6N
|
| Preferred Term |
1-DEHYDROPENBUTOLOL 2-GLUCURONIDE
|
| CAS |
112829-48-8
|
| INCHIKEY |
UPSDNBCAXQUGKP-FQCZRPMKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)N/C=C(\COc1c(C2CCCC2)cccc1)/O[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1C(O)=O
|
| Total Surface Area |
346,57
|
| Relative PSA |
0,30845
|
| TPSA |
137,71
|
| cLogS |
-3,81
|
| MW |
465,541
|
| cLogP |
0,4274
|
| H-Acceptors |
9
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-2,1929
|
| DrugScore |
0,23237951750234
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2983
|
| 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 |
High 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 |
0,4565
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8732
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6518
|
| Carcinogenicity (Three-class) |
Non-required
|
