| Ingredient Name | ((1R,4S)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid |
| Pubchem CID | 5771688 |
| Iupac name | [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid |
| Molecular Formula | C10H16O4S |
| Molecular Weight | 232.3 |
| Isomeric smiles | CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C |
| InChI | InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1 |
| InChIKey | MIOPJNTWMNEORI-XVKPBYJWSA-N |
| External Database Links | TCMSID: 3446 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 5 |
| nRig(Number of rigid bonds) | 11 |
| Flexibility | 0.182 |
| Stereo Centers(Number of stereocenters) | 2 |
| TPSA(Topological polar surface area) | 71.44 |
| logS(The logarithm of aqueous solubility value) | -1.76 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.163 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.523 |
| Quantitative Estimate of Drug-likeness | 0.728 |
| Synthetic accessibility score | 4.257 |
| Natural Product-likeness score | 1.122 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.252 |
| MDCK Permeability | 1.45E-05 |
| Pgp-substrate | 0.002 |
| HIA(human intestinal absorption) | 0.856 |
| F20%(20% Oral Bioavailability) | 0.987 |
| F30%(30% Oral Bioavailability) | 0.714 |
| PPB(Plasma protein binding) | 64.23% |
| VD(Volume Distribution) | 0.396 |
| BBB Penetration(Blood brain barrier penetration) | 0.764 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 53.94% |
| CYP1A2 inhibitor | 0.006 |
| CYP1A2 substrate | 0.786 |
| CYP2C19 inhibitor | 0.019 |
| CYP2C19 substrate | 0.682 |
| CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.899 |
| CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.171 |
| CYP3A4 inhibitor | 0.008 |
| CYP3A4 substrate | 0.12 |
| CL(The clearance of a drug) | 5.378 |
| T1/2 | 0.584 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.033 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.242 |
| IGC50 | 2.903 |
| LC50FM | 2.894 |
| LC50DM | 3.571 |
| NR-AR(Androgen receptor) | 0.086 |
| NR-AR-LBD(Androgen receptor) | 0.415 |
| NR-Aromatase | 0.052 |
| NR-ER(Estrogen receptor) | 0.407 |
| NR-ER-LBD(Estrogen receptor) | 0.013 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.077 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.139 |
| hERG Blockers | 0.011 |
| H-HT(The human hepatotoxicity) | 0.507 |
| DILI(Drug-induced liver injury) | 0.036 |
| Eye Corrosion | 0.994 |
| Eye Irritation | 0.896 |
| Respiratory Toxicity | 0.979 |
| AMES Toxicity | 0.055 |
| Carcinogencity | 0.16 |
| SR-ARE(Antioxidant Response Element) | 0.028 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.202 |
| SR-p53 | 0.339 |