| PUBCHEM ID |
92471709
|
| UNII |
R58LU9OL45
|
| Preferred Term |
BROMOMONILICIN
|
| CAS |
101023-71-6
|
| INCHIKEY |
GHGYPOFJBFBJIY-HNNXBMFYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(cc1O)cc(OC(C(Br)=C2)=C3[C@H](C(OC)=O)OC2=O)c1C3=O
|
| Total Surface Area |
239,14
|
| Relative PSA |
0,34382
|
| TPSA |
99,13
|
| cLogS |
-3,661
|
| MW |
395,16
|
| cLogP |
1,2704
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-8,7829
|
| DrugScore |
0,393890120056707
|
| 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 |
0,9509
|
| 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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-0,119
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,5191
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,5126
|
| Carcinogenicity (Three-class) |
Danger
|
