| Ingredient Name | Huprine x |
| Pubchem CID | 3632 |
| Iupac name | 7-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine |
| Molecular Formula | C18H19ClN2 |
| Molecular Weight | 298.8 |
| Isomeric smiles | CCC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N |
| InChI | InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21) |
| InChIKey | QTPHSDHUHXUYFE-UHFFFAOYSA-N |
| External Database Links | TCMSuite: 2159 ChEMBL: CHEMBL143812 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 16 |
| nHet(Number of heteroatoms) | 3 |
| nRig(Number of rigid bonds) | 20 |
| Flexibility | 0.05 |
| Stereo Centers(Number of stereocenters) | 2 |
| TPSA(Topological polar surface area) | 38.91 |
| logS(The logarithm of aqueous solubility value) | -6.498 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.287 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.428 |
| Quantitative Estimate of Drug-likeness | 0.764 |
| Synthetic accessibility score | 4.332 |
| Natural Product-likeness score | 0 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.633 |
| MDCK Permeability | 1.64E-05 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.003 |
| F20%(20% Oral Bioavailability) | 0.456 |
| F30%(30% Oral Bioavailability) | 0.995 |
| PPB(Plasma protein binding) | 97.85% |
| VD(Volume Distribution) | 2.783 |
| BBB Penetration(Blood brain barrier penetration) | 0.795 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 1.56% |
| CYP1A2 inhibitor | 0.955 |
| CYP1A2 substrate | 0.948 |
| CYP2C19 inhibitor | 0.828 |
| CYP2C19 substrate | 0.603 |
| CYP2C9 inhibitor | 0.806 |
| CYP2C9 substrate | 0.575 |
| CYP2D6 inhibitor | 0.671 |
| CYP2D6 substrate | 0.893 |
| CYP3A4 inhibitor | 0.515 |
| CYP3A4 substrate | 0.359 |
| CL(The clearance of a drug) | 3.072 |
| T1/2 | 0.043 |
| NonBiodegradable Rule | 2 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.826 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.966 |
| IGC50 | 4.901 |
| LC50FM | 6.626 |
| LC50DM | 6.211 |
| NR-AR(Androgen receptor) | 0.016 |
| NR-AR-LBD(Androgen receptor) | 0.026 |
| NR-Aromatase | 0.908 |
| NR-ER(Estrogen receptor) | 0.147 |
| NR-ER-LBD(Estrogen receptor) | 0.446 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.066 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.271 |
| hERG Blockers | 0.481 |
| H-HT(The human hepatotoxicity) | 0.744 |
| DILI(Drug-induced liver injury) | 0.37 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.022 |
| Respiratory Toxicity | 0.932 |
| AMES Toxicity | 0.878 |
| Carcinogencity | 0.893 |
| SR-ARE(Antioxidant Response Element) | 0.557 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.016 |
| SR-p53 | 0.599 |