| Ingredient Name | CID 134110 |
| Pubchem CID | 134110 |
| Iupac name | (2S,6S,9S,10S,11S,12S,15R,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-1,10,12,14,17,20-hexol |
| Molecular Formula | C27H45NO6 |
| Molecular Weight | 479.6 |
| Isomeric smiles | C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@H](CC4([C@@H]5C[C@@H]([C@H]6C[C@H](CC[C@@]6([C@H]5CC4([C@@H]3CN2C1)O)C)O)O)O)O)(C)O |
| InChI | InChI=1S/C27H45NO6/c1-14-4-5-22-25(3,32)23-19(13-28(22)12-14)26(33)10-18-16(27(26,34)11-21(23)31)9-20(30)17-8-15(29)6-7-24(17,18)2/h14-23,29-34H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21-,22-,23-,24-,25+,26?,27?/m0/s1 |
| InChIKey | HMUQUHYFVPYNMA-PGVGQCOISA-N |
| External Database Links | SymMap: SMIT11253 TCM-ID: TCMC3500 |
| nHA(Number of hydrogen bond acceptors) | 7 |
| nHD(Number of hydrogen bond donors) | 6 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 6 |
| MaxRing(Number of atoms in the biggest ring) | 25 |
| nHet(Number of heteroatoms) | 7 |
| nRig(Number of rigid bonds) | 30 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 14 |
| TPSA(Topological polar surface area) | 124.62 |
| logS(The logarithm of aqueous solubility value) | -2.937 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.928 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.919 |
| Quantitative Estimate of Drug-likeness | 0.305 |
| Synthetic accessibility score | 5.473 |
| Natural Product-likeness score | 2.599 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.403 |
| MDCK Permeability | 8.96E-05 |
| Pgp-substrate | 0.999 |
| HIA(human intestinal absorption) | 0.667 |
| F20%(20% Oral Bioavailability) | 0.051 |
| F30%(30% Oral Bioavailability) | 0.16 |
| PPB(Plasma protein binding) | 19.35% |
| VD(Volume Distribution) | 0.629 |
| BBB Penetration(Blood brain barrier penetration) | 0.159 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 47.67% |
| CYP1A2 inhibitor | 0.015 |
| CYP1A2 substrate | 0.128 |
| CYP2C19 inhibitor | 0.006 |
| CYP2C19 substrate | 0.772 |
| CYP2C9 inhibitor | 0.004 |
| CYP2C9 substrate | 0.045 |
| CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.247 |
| CYP3A4 inhibitor | 0.056 |
| CYP3A4 substrate | 0.208 |
| CL(The clearance of a drug) | 8.107 |
| T1/2 | 0.216 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.376 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.918 |
| IGC50 | 1.851 |
| LC50FM | 2.124 |
| LC50DM | 3.508 |
| NR-AR(Androgen receptor) | 0.972 |
| NR-AR-LBD(Androgen receptor) | 0.949 |
| NR-Aromatase | 0.009 |
| NR-ER(Estrogen receptor) | 0.756 |
| NR-ER-LBD(Estrogen receptor) | 0.007 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.942 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.038 |
| hERG Blockers | 0.081 |
| H-HT(The human hepatotoxicity) | 0.464 |
| DILI(Drug-induced liver injury) | 0.025 |
| Eye Corrosion | 0.045 |
| Eye Irritation | 0.021 |
| Respiratory Toxicity | 0.981 |
| AMES Toxicity | 0.027 |
| Carcinogencity | 0.645 |
| SR-ARE(Antioxidant Response Element) | 0.187 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.008 |
| SR-p53 | 0.14 |