| Ingredient Name | Gibberellin A95 |
| Pubchem CID | 312804 |
| Iupac name | 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.4 |
| Isomeric smiles | CC12CC=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O |
| InChI | InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21) |
| InChIKey | UXLXLQYIDWLPKX-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN026972 TCMSID: 1328 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 7 |
| nHet(Number of heteroatoms) | 5 |
| nRig(Number of rigid bonds) | 24 |
| Flexibility | 0.042 |
| Stereo Centers(Number of stereocenters) | 7 |
| TPSA(Topological polar surface area) | 83.83 |
| logS(The logarithm of aqueous solubility value) | -3.717 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.608 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.13 |
| Quantitative Estimate of Drug-likeness | 0.568 |
| Synthetic accessibility score | 6.568 |
| Natural Product-likeness score | 3.747 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.723 |
| MDCK Permeability | 2.01E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.132 |
| F20%(20% Oral Bioavailability) | 0.317 |
| F30%(30% Oral Bioavailability) | 0.012 |
| PPB(Plasma protein binding) | 41.58% |
| VD(Volume Distribution) | 0.302 |
| BBB Penetration(Blood brain barrier penetration) | 0.539 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 50.51% |
| CYP1A2 inhibitor | 0.003 |
| CYP1A2 substrate | 0.901 |
| CYP2C19 inhibitor | 0.014 |
| CYP2C19 substrate | 0.629 |
| CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.212 |
| CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.129 |
| CYP3A4 inhibitor | 0.226 |
| CYP3A4 substrate | 0.046 |
| CL(The clearance of a drug) | 4.005 |
| T1/2 | 0.105 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.181 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.49 |
| IGC50 | 2.25 |
| LC50FM | 2.443 |
| LC50DM | 3.858 |
| NR-AR(Androgen receptor) | 0.005 |
| NR-AR-LBD(Androgen receptor) | 0.407 |
| NR-Aromatase | 0.502 |
| NR-ER(Estrogen receptor) | 0.078 |
| NR-ER-LBD(Estrogen receptor) | 0.147 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.007 |
| Acute Toxicity Rule | 3 |
| Rat Oral Acute Toxicity | 0.961 |
| hERG Blockers | 0.016 |
| H-HT(The human hepatotoxicity) | 0.224 |
| DILI(Drug-induced liver injury) | 0.064 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.027 |
| Respiratory Toxicity | 0.957 |
| AMES Toxicity | 0.011 |
| Carcinogencity | 0.827 |
| SR-ARE(Antioxidant Response Element) | 0.689 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.764 |
| SR-p53 | 0.926 |