| Ingredient Name | Deltaline |
| Pubchem CID | 441728 |
| Iupac name | [(1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate |
| Molecular Formula | C27H41NO8 |
| Molecular Weight | 507.6 |
| Isomeric smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C |
| InChI | InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1 |
| InChIKey | DTTPWCNKTMQMTE-DZZCPBQSSA-N |
| External Database Links | ChEMBL: CHEMBL480500 |
| nHA(Number of hydrogen bond acceptors) | 9 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 6 |
| nRing(Number of rings) | 7 |
| MaxRing(Number of atoms in the biggest ring) | 0 |
| nHet(Number of heteroatoms) | 9 |
| nRig(Number of rigid bonds) | 29 |
| Flexibility | 0.207 |
| Stereo Centers(Number of stereocenters) | 13 |
| TPSA(Topological polar surface area) | 95.92 |
| logS(The logarithm of aqueous solubility value) | -3.661 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.736 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.017 |
| Quantitative Estimate of Drug-likeness | 0.553 |
| Synthetic accessibility score | 7.81 |
| Natural Product-likeness score | 3.26 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -5.294 |
| MDCK Permeability | 4.43E-05 |
| Pgp-substrate | 0.994 |
| HIA(human intestinal absorption) | 0.012 |
| F20%(20% Oral Bioavailability) | 0.102 |
| F30%(30% Oral Bioavailability) | 0.347 |
| PPB(Plasma protein binding) | 25.59% |
| VD(Volume Distribution) | 0.907 |
| BBB Penetration(Blood brain barrier penetration) | 0.096 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 58.80% |
| CYP1A2 inhibitor | 0.003 |
| CYP1A2 substrate | 0.827 |
| CYP2C19 inhibitor | 0.003 |
| CYP2C19 substrate | 0.649 |
| CYP2C9 inhibitor | 0.001 |
| CYP2C9 substrate | 0.006 |
| CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.338 |
| CYP3A4 inhibitor | 0.339 |
| CYP3A4 substrate | 0.572 |
| CL(The clearance of a drug) | 6.338 |
| T1/2 | 0.263 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.593 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.307 |
| IGC50 | 2.315 |
| LC50FM | 3.097 |
| LC50DM | 7.005 |
| NR-AR(Androgen receptor) | 0.427 |
| NR-AR-LBD(Androgen receptor) | 0.887 |
| NR-Aromatase | 0.834 |
| NR-ER(Estrogen receptor) | 0.368 |
| NR-ER-LBD(Estrogen receptor) | 0.031 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.889 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.937 |
| hERG Blockers | 0.454 |
| H-HT(The human hepatotoxicity) | 0.254 |
| DILI(Drug-induced liver injury) | 0.139 |
| Eye Corrosion | 0.022 |
| Eye Irritation | 0.009 |
| Respiratory Toxicity | 0.988 |
| AMES Toxicity | 0.065 |
| Carcinogencity | 0.186 |
| SR-ARE(Antioxidant Response Element) | 0.08 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.78 |
| SR-p53 | 0.984 |