| Ingredient Name | (2S)-2-azaniumyl-3-methylbutanoate |
| Pubchem CID | 6971018 |
| Iupac name | (2S)-2-azaniumyl-3-methylbutanoate |
| Molecular Formula | C5H11NO2 |
| Molecular Weight | 117.15 |
| Isomeric smiles | CC(C)[C@@H](C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 |
| InChIKey | KZSNJWFQEVHDMF-BYPYZUCNSA-N |
| External Database Links | HERB2.0: HBIN033891 TCMSID: 67 TCMSP: 67 |
| nHA(Number of hydrogen bond acceptors) | 3 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 0 |
| MaxRing(Number of atoms in the biggest ring) | 0 |
| nHet(Number of heteroatoms) | 3 |
| nRig(Number of rigid bonds) | 1 |
| Flexibility | 2 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 67.77 |
| logS(The logarithm of aqueous solubility value) | 0.546 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | -1.708 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | -0.502 |
| Quantitative Estimate of Drug-likeness | 0.454 |
| Synthetic accessibility score | 5.097 |
| Natural Product-likeness score | -0.152 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.127 |
| MDCK Permeability | 0.000114192 |
| Pgp-substrate | 0.38 |
| HIA(human intestinal absorption) | 0.014 |
| F20%(20% Oral Bioavailability) | 0.007 |
| F30%(30% Oral Bioavailability) | 0.017 |
| PPB(Plasma protein binding) | 9.27% |
| VD(Volume Distribution) | 0.724 |
| BBB Penetration(Blood brain barrier penetration) | 0.775 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 82.89% |
| CYP1A2 inhibitor | 0.063 |
| CYP1A2 substrate | 0.072 |
| CYP2C19 inhibitor | 0.027 |
| CYP2C19 substrate | 0.243 |
| CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.094 |
| CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.165 |
| CYP3A4 inhibitor | 0.01 |
| CYP3A4 substrate | 0.187 |
| CL(The clearance of a drug) | 4.737 |
| T1/2 | 0.66 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.006 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.012 |
| IGC50 | 2.396 |
| LC50FM | 3.235 |
| LC50DM | 3.405 |
| NR-AR(Androgen receptor) | 0.183 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.003 |
| NR-ER(Estrogen receptor) | 0.479 |
| NR-ER-LBD(Estrogen receptor) | 0.01 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.439 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.212 |
| hERG Blockers | 0.008 |
| H-HT(The human hepatotoxicity) | 0.903 |
| DILI(Drug-induced liver injury) | 0.063 |
| Eye Corrosion | 0.988 |
| Eye Irritation | 0.989 |
| Respiratory Toxicity | 0.227 |
| AMES Toxicity | 0.088 |
| Carcinogencity | 0.053 |
| SR-ARE(Antioxidant Response Element) | 0.013 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.004 |
| SR-p53 | 0.009 |