| Ingredient Name | Dammaradienyl acetate |
| Pubchem CID | 179610 |
| Iupac name | [(3S,8R,9R,10R,13R,14S,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.8 |
| Isomeric smiles | CC(=CCCC(=C)[C@H]1CC[C@]2([C@@H]1CC[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C |
| InChI | InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25(24)13-14-27-30(7)18-17-28(34-23(4)33)29(5,6)26(30)16-20-32(27,31)9/h11,24-28H,3,10,12-20H2,1-2,4-9H3/t24-,25-,26?,27-,28+,30+,31+,32-/m1/s1 |
| InChIKey | CRWQCIAHDTXLKB-SSNUIPELSA-N |
| External Database Links |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 6 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 17 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 23 |
| Flexibility | 0.261 |
| Stereo Centers(Number of stereocenters) | 8 |
| TPSA(Topological polar surface area) | 26.3 |
| logS(The logarithm of aqueous solubility value) | -7.207 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 8.125 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 5.504 |
| Quantitative Estimate of Drug-likeness | 0.297 |
| Synthetic accessibility score | 4.626 |
| Natural Product-likeness score | 2.956 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.833 |
| MDCK Permeability | 1.43E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.005 |
| F20%(20% Oral Bioavailability) | 0.842 |
| F30%(30% Oral Bioavailability) | 0.889 |
| PPB(Plasma protein binding) | 93.93% |
| VD(Volume Distribution) | 1.486 |
| BBB Penetration(Blood brain barrier penetration) | 0.045 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 1.80% |
| CYP1A2 inhibitor | 0.059 |
| CYP1A2 substrate | 0.161 |
| CYP2C19 inhibitor | 0.151 |
| CYP2C19 substrate | 0.935 |
| CYP2C9 inhibitor | 0.21 |
| CYP2C9 substrate | 0.441 |
| CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.259 |
| CYP3A4 inhibitor | 0.573 |
| CYP3A4 substrate | 0.519 |
| CL(The clearance of a drug) | 4.155 |
| T1/2 | 0.009 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.49 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.687 |
| IGC50 | 5.495 |
| LC50FM | 7.178 |
| LC50DM | 6.762 |
| NR-AR(Androgen receptor) | 0.702 |
| NR-AR-LBD(Androgen receptor) | 0.81 |
| NR-Aromatase | 0.165 |
| NR-ER(Estrogen receptor) | 0.25 |
| NR-ER-LBD(Estrogen receptor) | 0.891 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.924 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.046 |
| hERG Blockers | 0.674 |
| H-HT(The human hepatotoxicity) | 0.381 |
| DILI(Drug-induced liver injury) | 0.315 |
| Eye Corrosion | 0.103 |
| Eye Irritation | 0.059 |
| Respiratory Toxicity | 0.595 |
| AMES Toxicity | 0.001 |
| Carcinogencity | 0.025 |
| SR-ARE(Antioxidant Response Element) | 0.081 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.04 |
| SR-p53 | 0.113 |