| Ingredient Name | Butanoyl dihydrogen phosphate |
| Pubchem CID | 266 |
| Iupac name | phosphono butanoate |
| Molecular Formula | C4H9O5P |
| Molecular Weight | 168.08 |
| Isomeric smiles | CCCC(=O)OP(=O)(O)O |
| InChI | InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8) |
| InChIKey | JSHMCUNOMIZJDJ-UHFFFAOYSA-N |
| External Database Links | TCMSuite: 182 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 4 |
| nRing(Number of rings) | 0 |
| MaxRing(Number of atoms in the biggest ring) | 0 |
| nHet(Number of heteroatoms) | 6 |
| nRig(Number of rigid bonds) | 2 |
| Flexibility | 2 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 83.83 |
| logS(The logarithm of aqueous solubility value) | 0.45 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.234 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | -0.209 |
| Quantitative Estimate of Drug-likeness | 0.596 |
| Synthetic accessibility score | 2.721 |
| Natural Product-likeness score | 0.676 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.7 |
| MDCK Permeability | 0.000836403 |
| Pgp-substrate | 0.007 |
| HIA(human intestinal absorption) | 0.072 |
| F20%(20% Oral Bioavailability) | 0.013 |
| F30%(30% Oral Bioavailability) | 0.209 |
| PPB(Plasma protein binding) | 18.24% |
| VD(Volume Distribution) | 0.411 |
| BBB Penetration(Blood brain barrier penetration) | 0.963 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 63.59% |
| CYP1A2 inhibitor | 0.04 |
| CYP1A2 substrate | 0.084 |
| CYP2C19 inhibitor | 0.033 |
| CYP2C19 substrate | 0.062 |
| CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.951 |
| CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.394 |
| CYP3A4 inhibitor | 0.01 |
| CYP3A4 substrate | 0.029 |
| CL(The clearance of a drug) | 2.097 |
| T1/2 | 0.83 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.004 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.258 |
| IGC50 | 2.547 |
| LC50FM | 4.127 |
| LC50DM | 3.593 |
| NR-AR(Androgen receptor) | 0.007 |
| NR-AR-LBD(Androgen receptor) | 0.004 |
| NR-Aromatase | 0.002 |
| NR-ER(Estrogen receptor) | 0.029 |
| NR-ER-LBD(Estrogen receptor) | 0.009 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.709 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.006 |
| hERG Blockers | 0.007 |
| H-HT(The human hepatotoxicity) | 0.03 |
| DILI(Drug-induced liver injury) | 0.349 |
| Eye Corrosion | 0.989 |
| Eye Irritation | 0.874 |
| Respiratory Toxicity | 0.899 |
| AMES Toxicity | 0.018 |
| Carcinogencity | 0.115 |
| SR-ARE(Antioxidant Response Element) | 0.004 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.007 |
| SR-p53 | 0.006 |