| Ingredient Name | Velleral |
| Pubchem CID | 14412869 |
| Iupac name | (3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 |
| Isomeric smiles | C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C=O |
| InChI | InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1 |
| InChIKey | GUAUUIHVMRMGCT-MISXGVKJSA-N |
| External Database Links | HERB2.0: HBIN047779 SymMap: SMIT11556 TCMSP: 10520 ChEMBL: CHEMBL479316 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 13 |
| Flexibility | 0.154 |
| Stereo Centers(Number of stereocenters) | 3 |
| TPSA(Topological polar surface area) | 34.14 |
| logS(The logarithm of aqueous solubility value) | -4.577 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.3 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.001 |
| Quantitative Estimate of Drug-likeness | 0.686 |
| Synthetic accessibility score | 4.573 |
| Natural Product-likeness score | 2.156 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.709 |
| MDCK Permeability | 2.05E-05 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.205 |
| F20%(20% Oral Bioavailability) | 0.276 |
| F30%(30% Oral Bioavailability) | 0.004 |
| PPB(Plasma protein binding) | 83.75% |
| VD(Volume Distribution) | 2.167 |
| BBB Penetration(Blood brain barrier penetration) | 0.02 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 7.09% |
| CYP1A2 inhibitor | 0.838 |
| CYP1A2 substrate | 0.269 |
| CYP2C19 inhibitor | 0.317 |
| CYP2C19 substrate | 0.758 |
| CYP2C9 inhibitor | 0.196 |
| CYP2C9 substrate | 0.545 |
| CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.378 |
| CYP3A4 inhibitor | 0.58 |
| CYP3A4 substrate | 0.351 |
| CL(The clearance of a drug) | 1.407 |
| T1/2 | 0.633 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.962 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.945 |
| IGC50 | 4.254 |
| LC50FM | 5.495 |
| LC50DM | 4.974 |
| NR-AR(Androgen receptor) | 0.004 |
| NR-AR-LBD(Androgen receptor) | 0.007 |
| NR-Aromatase | 0.585 |
| NR-ER(Estrogen receptor) | 0.175 |
| NR-ER-LBD(Estrogen receptor) | 0.011 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.96 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.199 |
| hERG Blockers | 0.197 |
| H-HT(The human hepatotoxicity) | 0.92 |
| DILI(Drug-induced liver injury) | 0.233 |
| Eye Corrosion | 0.565 |
| Eye Irritation | 0.907 |
| Respiratory Toxicity | 0.922 |
| AMES Toxicity | 0.896 |
| Carcinogencity | 0.286 |
| SR-ARE(Antioxidant Response Element) | 0.815 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.058 |
| SR-p53 | 0.912 |