| Ingredient Name | Porphyroxine |
| Pubchem CID | 12309641 |
| Iupac name | (1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol |
| Molecular Formula | C20H21NO6 |
| Molecular Weight | 371.4 |
| Isomeric smiles | CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O |
| InChI | InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20+/m1/s1 |
| InChIKey | YLUOVOKBMSLYGX-HBFSDRIKSA-N |
| External Database Links | HERB2.0: HBIN038796 |
| nHA(Number of hydrogen bond acceptors) | 7 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 22 |
| nHet(Number of heteroatoms) | 7 |
| nRig(Number of rigid bonds) | 26 |
| Flexibility | 0.077 |
| Stereo Centers(Number of stereocenters) | 3 |
| TPSA(Topological polar surface area) | 78.41 |
| logS(The logarithm of aqueous solubility value) | -3.193 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.232 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.404 |
| Quantitative Estimate of Drug-likeness | 0.84 |
| Synthetic accessibility score | 4.044 |
| Natural Product-likeness score | 2.003 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.903 |
| MDCK Permeability | 1.37E-05 |
| Pgp-substrate | 0.982 |
| HIA(human intestinal absorption) | 0.003 |
| F20%(20% Oral Bioavailability) | 0.002 |
| F30%(30% Oral Bioavailability) | 0.01 |
| PPB(Plasma protein binding) | 77.23% |
| VD(Volume Distribution) | 1.48 |
| BBB Penetration(Blood brain barrier penetration) | 0.957 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 11.96% |
| CYP1A2 inhibitor | 0.156 |
| CYP1A2 substrate | 0.836 |
| CYP2C19 inhibitor | 0.349 |
| CYP2C19 substrate | 0.851 |
| CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.581 |
| CYP2D6 inhibitor | 0.945 |
| CYP2D6 substrate | 0.902 |
| CYP3A4 inhibitor | 0.87 |
| CYP3A4 substrate | 0.75 |
| CL(The clearance of a drug) | 8.058 |
| T1/2 | 0.238 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.763 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.948 |
| IGC50 | 3.679 |
| LC50FM | 6.033 |
| LC50DM | 6.954 |
| NR-AR(Androgen receptor) | 0.003 |
| NR-AR-LBD(Androgen receptor) | 0.382 |
| NR-Aromatase | 0.624 |
| NR-ER(Estrogen receptor) | 0.32 |
| NR-ER-LBD(Estrogen receptor) | 0.072 |
| Skin Sensitization Rule | 5 |
| Skin Sensitization | 0.717 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.728 |
| hERG Blockers | 0.37 |
| H-HT(The human hepatotoxicity) | 0.566 |
| DILI(Drug-induced liver injury) | 0.33 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 |
| Respiratory Toxicity | 0.882 |
| AMES Toxicity | 0.941 |
| Carcinogencity | 0.626 |
| SR-ARE(Antioxidant Response Element) | 0.078 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.624 |
| SR-p53 | 0.962 |