| Ingredient Name | Bakuchiol |
| Pubchem CID | 5468522 |
| Iupac name | 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol |
| Molecular Formula | C18H24O |
| Molecular Weight | 256.4 |
| Isomeric smiles | CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C |
| InChI | InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 |
| InChIKey | LFYJSSARVMHQJB-QIXNEVBVSA-N |
| External Database Links | HERB2.0: HBIN017546 HIT2: C0509 SymMap: SMIT22506 TCM-ID: TCMC2362 ChEMBL: CHEMBL262344 |
| nHA(Number of hydrogen bond acceptors) | 1 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 6 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 1 |
| nRig(Number of rigid bonds) | 9 |
| Flexibility | 0.667 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 20.23 |
| logS(The logarithm of aqueous solubility value) | -3.852 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.05 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.166 |
| Quantitative Estimate of Drug-likeness | 0.681 |
| Synthetic accessibility score | 3.363 |
| Natural Product-likeness score | 1.879 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.606 |
| MDCK Permeability | 2.57E-05 |
| Pgp-substrate | 0.002 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.556 |
| F30%(30% Oral Bioavailability) | 0.741 |
| PPB(Plasma protein binding) | 98.26% |
| VD(Volume Distribution) | 2.468 |
| BBB Penetration(Blood brain barrier penetration) | 0.07 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 4.76% |
| CYP1A2 inhibitor | 0.966 |
| CYP1A2 substrate | 0.224 |
| CYP2C19 inhibitor | 0.941 |
| CYP2C19 substrate | 0.481 |
| CYP2C9 inhibitor | 0.664 |
| CYP2C9 substrate | 0.929 |
| CYP2D6 inhibitor | 0.921 |
| CYP2D6 substrate | 0.053 |
| CYP3A4 inhibitor | 0.945 |
| CYP3A4 substrate | 0.324 |
| CL(The clearance of a drug) | 11.864 |
| T1/2 | 0.295 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.959 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.108 |
| IGC50 | 4.423 |
| LC50FM | 6.181 |
| LC50DM | 6.242 |
| NR-AR(Androgen receptor) | 0.009 |
| NR-AR-LBD(Androgen receptor) | 0.202 |
| NR-Aromatase | 0.596 |
| NR-ER(Estrogen receptor) | 0.959 |
| NR-ER-LBD(Estrogen receptor) | 0.944 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.938 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.036 |
| hERG Blockers | 0.195 |
| H-HT(The human hepatotoxicity) | 0.247 |
| DILI(Drug-induced liver injury) | 0.023 |
| Eye Corrosion | 0.687 |
| Eye Irritation | 0.981 |
| Respiratory Toxicity | 0.139 |
| AMES Toxicity | 0.014 |
| Carcinogencity | 0.279 |
| SR-ARE(Antioxidant Response Element) | 0.874 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.796 |
| SR-p53 | 0.716 |