| Ingredient Name | 3-Methylcyclopropene |
| Pubchem CID | 638076 |
| Iupac name | 3-methylcyclopropene |
| Molecular Formula | C4H6 |
| Molecular Weight | 54.09 |
| Isomeric smiles | CC1C=C1 |
| InChI | InChI=1S/C4H6/c1-4-2-3-4/h2-4H,1H3 |
| InChIKey | FAPGNCCCFGCZKP-UHFFFAOYSA-N |
| External Database Links | TCMSuite: 43634 |
| nHA(Number of hydrogen bond acceptors) | 0 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 3 |
| nHet(Number of heteroatoms) | 0 |
| nRig(Number of rigid bonds) | 3 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 0 |
| logS(The logarithm of aqueous solubility value) | -0.92 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.775 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.356 |
| Quantitative Estimate of Drug-likeness | 0.364 |
| Synthetic accessibility score | 2.638 |
| Natural Product-likeness score | 1.03 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.186 |
| MDCK Permeability | 3.73E-05 |
| Pgp-substrate | 0.004 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.001 |
| F30%(30% Oral Bioavailability) | 0.077 |
| PPB(Plasma protein binding) | 64.71% |
| VD(Volume Distribution) | 1.639 |
| BBB Penetration(Blood brain barrier penetration) | 0.989 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 44.17% |
| CYP1A2 inhibitor | 0.776 |
| CYP1A2 substrate | 0.848 |
| CYP2C19 inhibitor | 0.117 |
| CYP2C19 substrate | 0.856 |
| CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.407 |
| CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.442 |
| CYP3A4 inhibitor | 0.115 |
| CYP3A4 substrate | 0.225 |
| CL(The clearance of a drug) | 8.435 |
| T1/2 | 0.649 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.007 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.043 |
| IGC50 | 2.608 |
| LC50FM | 3.63 |
| LC50DM | 3.794 |
| NR-AR(Androgen receptor) | 0.002 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.003 |
| NR-ER(Estrogen receptor) | 0.148 |
| NR-ER-LBD(Estrogen receptor) | 0.021 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.115 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.422 |
| hERG Blockers | 0.003 |
| H-HT(The human hepatotoxicity) | 0.013 |
| DILI(Drug-induced liver injury) | 0.049 |
| Eye Corrosion | 0.975 |
| Eye Irritation | 0.995 |
| Respiratory Toxicity | 0.076 |
| AMES Toxicity | 0.231 |
| Carcinogencity | 0.111 |
| SR-ARE(Antioxidant Response Element) | 0.018 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.006 |
| SR-p53 | 0.003 |