| Ingredient Name | Olibanumol B |
| Pubchem CID | 44233147 |
| Iupac name | (1S,2S,3R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexane-2,3-diol |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 |
| Isomeric smiles | CC(C)[C@@]12C[C@@H]1[C@]([C@@H](C2)O)(C)O |
| InChI | InChI=1S/C10H18O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-8,11-12H,4-5H2,1-3H3/t7-,8-,9+,10+/m1/s1 |
| InChIKey | PRHLXOXJZCCENK-IMSYWVGJSA-N |
| External Database Links | HERB2.0: HBIN038059 TCMSID: 1255 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 7 |
| Flexibility | 0.143 |
| Stereo Centers(Number of stereocenters) | 4 |
| TPSA(Topological polar surface area) | 40.46 |
| logS(The logarithm of aqueous solubility value) | -1.144 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.529 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.85 |
| Quantitative Estimate of Drug-likeness | 0.62 |
| Synthetic accessibility score | 4.453 |
| Natural Product-likeness score | 3.096 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.68 |
| MDCK Permeability | 1.68E-05 |
| Pgp-substrate | 0.6 |
| HIA(human intestinal absorption) | 0.005 |
| F20%(20% Oral Bioavailability) | 0.006 |
| F30%(30% Oral Bioavailability) | 0.129 |
| PPB(Plasma protein binding) | 54.70% |
| VD(Volume Distribution) | 1.442 |
| BBB Penetration(Blood brain barrier penetration) | 0.828 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 55.52% |
| CYP1A2 inhibitor | 0.047 |
| CYP1A2 substrate | 0.373 |
| CYP2C19 inhibitor | 0.02 |
| CYP2C19 substrate | 0.809 |
| CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.13 |
| CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.26 |
| CYP3A4 inhibitor | 0.129 |
| CYP3A4 substrate | 0.236 |
| CL(The clearance of a drug) | 8.345 |
| T1/2 | 0.516 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.099 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.147 |
| IGC50 | 2.088 |
| LC50FM | 2.387 |
| LC50DM | 3.205 |
| NR-AR(Androgen receptor) | 0.535 |
| NR-AR-LBD(Androgen receptor) | 0.026 |
| NR-Aromatase | 0.012 |
| NR-ER(Estrogen receptor) | 0.152 |
| NR-ER-LBD(Estrogen receptor) | 0.015 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.318 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.847 |
| hERG Blockers | 0.031 |
| H-HT(The human hepatotoxicity) | 0.417 |
| DILI(Drug-induced liver injury) | 0.044 |
| Eye Corrosion | 0.575 |
| Eye Irritation | 0.955 |
| Respiratory Toxicity | 0.961 |
| AMES Toxicity | 0.018 |
| Carcinogencity | 0.732 |
| SR-ARE(Antioxidant Response Element) | 0.026 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.016 |
| SR-p53 | 0.017 |