| Ingredient Name | 2(5H)-Furanone, 4-bromo-5-(bromomethylene)-, (5Z)- |
| Pubchem CID | 10131246 |
| Iupac name | (5Z)-4-bromo-5-(bromomethylidene)furan-2-one |
| Molecular Formula | C5H2Br2O2 |
| Molecular Weight | 253.88 |
| Isomeric smiles | C1=C(/C(=C/Br)/OC1=O)Br |
| InChI | InChI=1S/C5H2Br2O2/c6-2-4-3(7)1-5(8)9-4/h1-2H/b4-2- |
| InChIKey | DPGLBHQUHFJRJS-RQOWECAXSA-N |
| External Database Links | ChEMBL: CHEMBL1253219 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 5 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 7 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 26.3 |
| logS(The logarithm of aqueous solubility value) | -2.093 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.34 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.165 |
| Quantitative Estimate of Drug-likeness | 0.618 |
| Synthetic accessibility score | 3.988 |
| Natural Product-likeness score | 1.971 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.433 |
| MDCK Permeability | 2.97E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.02 |
| F20%(20% Oral Bioavailability) | 0.979 |
| F30%(30% Oral Bioavailability) | 0.992 |
| PPB(Plasma protein binding) | 93.10% |
| VD(Volume Distribution) | 0.583 |
| BBB Penetration(Blood brain barrier penetration) | 0.876 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 16.33% |
| CYP1A2 inhibitor | 0.869 |
| CYP1A2 substrate | 0.407 |
| CYP2C19 inhibitor | 0.598 |
| CYP2C19 substrate | 0.663 |
| CYP2C9 inhibitor | 0.369 |
| CYP2C9 substrate | 0.602 |
| CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.344 |
| CYP3A4 inhibitor | 0.158 |
| CYP3A4 substrate | 0.196 |
| CL(The clearance of a drug) | 1.197 |
| T1/2 | 0.763 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.021 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.12 |
| IGC50 | 3.712 |
| LC50FM | 4.619 |
| LC50DM | 4.595 |
| NR-AR(Androgen receptor) | 0.027 |
| NR-AR-LBD(Androgen receptor) | 0.144 |
| NR-Aromatase | 0.014 |
| NR-ER(Estrogen receptor) | 0.05 |
| NR-ER-LBD(Estrogen receptor) | 0.006 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.944 |
| Acute Toxicity Rule | 4 |
| Rat Oral Acute Toxicity | 0.987 |
| hERG Blockers | 0 |
| H-HT(The human hepatotoxicity) | 0.951 |
| DILI(Drug-induced liver injury) | 0.212 |
| Eye Corrosion | 0.991 |
| Eye Irritation | 0.982 |
| Respiratory Toxicity | 0.942 |
| AMES Toxicity | 0.966 |
| Carcinogencity | 0.872 |
| SR-ARE(Antioxidant Response Element) | 0.568 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.016 |
| SR-p53 | 0.111 |