| Ingredient Name | 1-Pentadecanoyl-2-eicosanoyl-glycero-3-phosphoethanolamine |
| Pubchem CID | 446872 |
| Iupac name | [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] icosanoate |
| Molecular Formula | C40H80NO8P |
| Molecular Weight | 734 |
| Isomeric smiles | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN |
| InChI | InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1 |
| InChIKey | NJGIRBISCGPRPF-KXQOOQHDSA-N |
| External Database Links | HERB2.0: HBIN041229 TCMSID: 10052 TCMSuite: 38498 |
| nHA(Number of hydrogen bond acceptors) | 9 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 42 |
| nRing(Number of rings) | 0 |
| MaxRing(Number of atoms in the biggest ring) | 0 |
| nHet(Number of heteroatoms) | 10 |
| nRig(Number of rigid bonds) | 3 |
| Flexibility | 14 |
| Stereo Centers(Number of stereocenters) | 2 |
| TPSA(Topological polar surface area) | 134.38 |
| logS(The logarithm of aqueous solubility value) | -4.819 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 9.973 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.733 |
| Quantitative Estimate of Drug-likeness | 0.036 |
| Synthetic accessibility score | 3.586 |
| Natural Product-likeness score | 0.567 |
| Lipinski Rule | Rejected |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.308 |
| MDCK Permeability | 8.16E-06 |
| Pgp-substrate | 0.049 |
| HIA(human intestinal absorption) | 0.006 |
| F20%(20% Oral Bioavailability) | 0.884 |
| F30%(30% Oral Bioavailability) | 0.991 |
| PPB(Plasma protein binding) | 102.16% |
| VD(Volume Distribution) | 0.948 |
| BBB Penetration(Blood brain barrier penetration) | 0.001 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 0.93% |
| CYP1A2 inhibitor | 0.026 |
| CYP1A2 substrate | 0.119 |
| CYP2C19 inhibitor | 0.154 |
| CYP2C19 substrate | 0.04 |
| CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.992 |
| CYP2D6 inhibitor | 0.16 |
| CYP2D6 substrate | 0.021 |
| CYP3A4 inhibitor | 0.351 |
| CYP3A4 substrate | 0.01 |
| CL(The clearance of a drug) | 2.486 |
| T1/2 | 0.102 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.127 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.888 |
| IGC50 | 6.919 |
| LC50FM | 1.845 |
| LC50DM | 6.457 |
| NR-AR(Androgen receptor) | 0.868 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.121 |
| NR-ER(Estrogen receptor) | 0.271 |
| NR-ER-LBD(Estrogen receptor) | 0.005 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.987 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.001 |
| hERG Blockers | 0.766 |
| H-HT(The human hepatotoxicity) | 0.109 |
| DILI(Drug-induced liver injury) | 0.032 |
| Eye Corrosion | 0.061 |
| Eye Irritation | 0.096 |
| Respiratory Toxicity | 0.312 |
| AMES Toxicity | 0.03 |
| Carcinogencity | 0.092 |
| SR-ARE(Antioxidant Response Element) | 0.672 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.001 |
| SR-p53 | 0.008 |