| General Information | |
|---|---|
| ZINC ID | ZINC000230476496 |
| Molecular Weight (Da) | 244 |
| SMILES | C[C@@H]1CCC2=C(C1)Oc1cc(O)ccc1C2(C)C |
| Molecular Formula | C16O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 73.215 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 0 |
| Heavy Atoms | 18 |
| LogP | 3.969 |
| Activity (Ki) in nM | 4168.694 |
| Polar Surface Area (PSA) | 29.46 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.8860836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.88 |
| Xlogp3 | 4.03 |
| Wlogp | 4.14 |
| Mlogp | 3.23 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.61 |
| Esol log s | -4.14 |
| Esol solubility (mg/ml) | 1.77E-02 |
| Esol solubility (mol/l) | 7.24E-05 |
| Esol class | Moderately |
| Ali log s | -4.35 |
| Ali solubility (mg/ml) | 1.09E-02 |
| Ali solubility (mol/l) | 4.45E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.4 |
| Silicos-it solubility (mg/ml) | 9.77E-03 |
| Silicos-it solubility (mol/l) | 4.00E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.673 |
| Logd | 4.191 |
| Logp | 4.863 |
| F (20%) | 0.796 |
| F (30%) | 0.844 |
| Mdck | 2.48E-05 |
| Ppb | 0.9645 |
| Vdss | 2.206 |
| Fu | 0.0462 |
| Cyp1a2-inh | 0.963 |
| Cyp1a2-sub | 0.57 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.776 |
| Cl | 7.418 |
| T12 | 0.386 |
| H-ht | 0.021 |
| Dili | 0.14 |
| Roa | 0.068 |
| Fdamdd | 0.855 |
| Skinsen | 0.884 |
| Ec | 0.058 |
| Ei | 0.898 |
| Respiratory | 0.926 |
| Bcf | 1.393 |
| Igc50 | 4.342 |
| Lc50 | 4.834 |
| Lc50dm | 4.671 |
| Nr-ar | 0.346 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.109 |
| Nr-aromatase | 0.108 |
| Nr-er | 0.543 |
| Nr-er-lbd | 0.218 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.233 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.436 |
| Sr-mmp | 0.786 |
| Sr-p53 | 0.169 |
| Vol | 266.657 |
| Dense | 0.916 |
| Flex | 16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.743 |
| Fsp3 | 3.395 |
| Mce-18 | 0.5 |
| Natural product-likeness | 61.5 |
| Alarm nmr | 1.263 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |