| Ingredient Name | Rubrosterone |
| Pubchem CID | 12315102 |
| Iupac name | (2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione |
| Molecular Formula | C19H26O5 |
| Molecular Weight | 334.4 |
| Isomeric smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=O)O |
| InChI | InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1 |
| InChIKey | OMQCWEJQYPUGJG-DTDIXVHCSA-N |
| External Database Links | HERB2.0: HBIN042604 SymMap: SMIT09284 TCMSP: 7940 ChEMBL: CHEMBL2087163 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 17 |
| nHet(Number of heteroatoms) | 5 |
| nRig(Number of rigid bonds) | 22 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 7 |
| TPSA(Topological polar surface area) | 94.83 |
| logS(The logarithm of aqueous solubility value) | -3.05 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.856 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.736 |
| Quantitative Estimate of Drug-likeness | 0.618 |
| Synthetic accessibility score | 4.708 |
| Natural Product-likeness score | 3.737 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.89 |
| MDCK Permeability | 2.02E-05 |
| Pgp-substrate | 0.98 |
| HIA(human intestinal absorption) | 0.023 |
| F20%(20% Oral Bioavailability) | 0.435 |
| F30%(30% Oral Bioavailability) | 0.774 |
| PPB(Plasma protein binding) | 77.17% |
| VD(Volume Distribution) | 0.404 |
| BBB Penetration(Blood brain barrier penetration) | 0.709 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 18.01% |
| CYP1A2 inhibitor | 0.005 |
| CYP1A2 substrate | 0.932 |
| CYP2C19 inhibitor | 0.015 |
| CYP2C19 substrate | 0.718 |
| CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.106 |
| CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.058 |
| CYP3A4 inhibitor | 0.093 |
| CYP3A4 substrate | 0.867 |
| CL(The clearance of a drug) | 2.861 |
| T1/2 | 0.645 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.239 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.945 |
| IGC50 | 3.102 |
| LC50FM | 5.105 |
| LC50DM | 4.564 |
| NR-AR(Androgen receptor) | 0.984 |
| NR-AR-LBD(Androgen receptor) | 0.949 |
| NR-Aromatase | 0.901 |
| NR-ER(Estrogen receptor) | 0.226 |
| NR-ER-LBD(Estrogen receptor) | 0.008 |
| Skin Sensitization Rule | 4 |
| Skin Sensitization | 0.197 |
| Acute Toxicity Rule | 4 |
| Rat Oral Acute Toxicity | 0.86 |
| hERG Blockers | 0.024 |
| H-HT(The human hepatotoxicity) | 0.203 |
| DILI(Drug-induced liver injury) | 0.043 |
| Eye Corrosion | 0.008 |
| Eye Irritation | 0.122 |
| Respiratory Toxicity | 0.866 |
| AMES Toxicity | 0.253 |
| Carcinogencity | 0.55 |
| SR-ARE(Antioxidant Response Element) | 0.033 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.225 |
| SR-p53 | 0.077 |