| Ingredient Name | (21R)-21-Methyltricosanoic acid |
| Pubchem CID | 71367623 |
| Iupac name | (21R)-21-methyltricosanoic acid |
| Molecular Formula | C24H48O2 |
| Molecular Weight | 368.6 |
| Isomeric smiles | CC[C@@H](C)CCCCCCCCCCCCCCCCCCCC(=O)O |
| InChI | InChI=1S/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)/t23-/m1/s1 |
| InChIKey | ZFMBTKXCQZOFGH-HSZRJFAPSA-N |
| External Database Links | TCMSID: 7419 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 21 |
| nRing(Number of rings) | 0 |
| MaxRing(Number of atoms in the biggest ring) | 0 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 1 |
| Flexibility | 21 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 37.3 |
| logS(The logarithm of aqueous solubility value) | -6.778 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 9.764 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.37 |
| Quantitative Estimate of Drug-likeness | 0.206 |
| Synthetic accessibility score | 2.426 |
| Natural Product-likeness score | 0.546 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.092 |
| MDCK Permeability | 1.23E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.608 |
| F30%(30% Oral Bioavailability) | 0.995 |
| PPB(Plasma protein binding) | 98.42% |
| VD(Volume Distribution) | 1.259 |
| BBB Penetration(Blood brain barrier penetration) | 0.01 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 0.89% |
| CYP1A2 inhibitor | 0.131 |
| CYP1A2 substrate | 0.164 |
| CYP2C19 inhibitor | 0.267 |
| CYP2C19 substrate | 0.057 |
| CYP2C9 inhibitor | 0.071 |
| CYP2C9 substrate | 0.993 |
| CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.02 |
| CYP3A4 inhibitor | 0.08 |
| CYP3A4 substrate | 0.01 |
| CL(The clearance of a drug) | 2.685 |
| T1/2 | 0.234 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.103 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.023 |
| IGC50 | 5.82 |
| LC50FM | 4.09 |
| LC50DM | 5.428 |
| NR-AR(Androgen receptor) | 0.21 |
| NR-AR-LBD(Androgen receptor) | 0.002 |
| NR-Aromatase | 0.058 |
| NR-ER(Estrogen receptor) | 0.326 |
| NR-ER-LBD(Estrogen receptor) | 0.01 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.954 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.011 |
| hERG Blockers | 0.087 |
| H-HT(The human hepatotoxicity) | 0.019 |
| DILI(Drug-induced liver injury) | 0.071 |
| Eye Corrosion | 0.969 |
| Eye Irritation | 0.929 |
| Respiratory Toxicity | 0.834 |
| AMES Toxicity | 0.003 |
| Carcinogencity | 0.028 |
| SR-ARE(Antioxidant Response Element) | 0.238 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.002 |
| SR-p53 | 0.022 |