| Ingredient Name | alpha-Obscurine |
| Pubchem CID | 5462446 |
| Iupac name | (1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one |
| Molecular Formula | C17H26N2O |
| Molecular Weight | 274.4 |
| Isomeric smiles | C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C |
| InChI | InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1 |
| InChIKey | HXJHQEWSHQXRPH-IPJQOSJUSA-N |
| External Database Links | HERB2.0: HBIN015625 TCMSID: 19710 |
| nHA(Number of hydrogen bond acceptors) | 3 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 12 |
| nHet(Number of heteroatoms) | 3 |
| nRig(Number of rigid bonds) | 21 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 4 |
| TPSA(Topological polar surface area) | 32.34 |
| logS(The logarithm of aqueous solubility value) | -2.682 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.747 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.638 |
| Quantitative Estimate of Drug-likeness | 0.736 |
| Synthetic accessibility score | 5.249 |
| Natural Product-likeness score | 1.603 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.803 |
| MDCK Permeability | 1.21E-05 |
| Pgp-substrate | 0.25 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.015 |
| F30%(30% Oral Bioavailability) | 0.86 |
| PPB(Plasma protein binding) | 31.88% |
| VD(Volume Distribution) | 1.321 |
| BBB Penetration(Blood brain barrier penetration) | 0.842 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 66.79% |
| CYP1A2 inhibitor | 0.043 |
| CYP1A2 substrate | 0.86 |
| CYP2C19 inhibitor | 0.48 |
| CYP2C19 substrate | 0.948 |
| CYP2C9 inhibitor | 0.489 |
| CYP2C9 substrate | 0.32 |
| CYP2D6 inhibitor | 0.172 |
| CYP2D6 substrate | 0.786 |
| CYP3A4 inhibitor | 0.666 |
| CYP3A4 substrate | 0.91 |
| CL(The clearance of a drug) | 13.513 |
| T1/2 | 0.805 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.068 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.899 |
| IGC50 | 2.021 |
| LC50FM | 3.107 |
| LC50DM | 3.824 |
| NR-AR(Androgen receptor) | 0.156 |
| NR-AR-LBD(Androgen receptor) | 0.006 |
| NR-Aromatase | 0.485 |
| NR-ER(Estrogen receptor) | 0.586 |
| NR-ER-LBD(Estrogen receptor) | 0.01 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.412 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.5 |
| hERG Blockers | 0.028 |
| H-HT(The human hepatotoxicity) | 0.435 |
| DILI(Drug-induced liver injury) | 0.059 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.018 |
| Respiratory Toxicity | 0.971 |
| AMES Toxicity | 0.069 |
| Carcinogencity | 0.837 |
| SR-ARE(Antioxidant Response Element) | 0.295 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.004 |
| SR-p53 | 0.009 |