| PUBCHEM ID |
76965701
|
| UNII |
WJX6I92RLN
|
| Preferred Term |
BROLACONAZOLE, (S)-
|
| CAS |
|
| INCHIKEY |
MLHFXOOXBZMGSH-KRWDZBQOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Brc1ccc([C@@H](Cn2cncc2)c2ccccc2)cc1
|
| Total Surface Area |
225,63
|
| Relative PSA |
0,079067
|
| TPSA |
17,82
|
| cLogS |
-3,217
|
| MW |
327,224
|
| cLogP |
3,9033
|
| H-Acceptors |
2
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
2,6616
|
| DrugScore |
0,741494916212808
|
| 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 |
1,4248
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8071
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,387
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6044
|
| Carcinogenicity (Three-class) |
Non-required
|
