| General Information | |
|---|---|
| ZINC ID | ZINC000034985793 |
| Molecular Weight (Da) | 292 |
| SMILES | Cc1ccc(C(C)C)c2cc(Cc3ccccc3)c(=O)oc12 |
| Molecular Formula | C20O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.689 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 5.666 |
| Activity (Ki) in nM | 4265.795 |
| Polar Surface Area (PSA) | 30.21 |
| 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 | 0.958 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.51 |
| Xlogp3 | 5.33 |
| Wlogp | 4.82 |
| Mlogp | 4.28 |
| Silicos-it log p | 5.95 |
| Consensus log p | 4.78 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.0013 |
| Esol solubility (mol/l) | 0.00000446 |
| Esol class | Moderately |
| Ali log s | -5.72 |
| Ali solubility (mg/ml) | 0.000562 |
| Ali solubility (mol/l) | 0.00000192 |
| Ali class | Moderately |
| Silicos-it logsw | -7.74 |
| Silicos-it solubility (mg/ml) | 0.00000538 |
| Silicos-it solubility (mol/l) | 1.84E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.3 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.464 |
| Logd | 4.632 |
| Logp | 4.922 |
| F (20%) | 0.011 |
| F (30%) | 0.767 |
| Mdck | 2.49E-05 |
| Ppb | 1.0016 |
| Vdss | 0.497 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.821 |
| Cyp1a2-sub | 0.892 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.313 |
| Cl | 3.147 |
| T12 | 0.141 |
| H-ht | 0.908 |
| Dili | 0.969 |
| Roa | 0.258 |
| Fdamdd | 0.29 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.196 |
| Respiratory | 0.208 |
| Bcf | 2.855 |
| Igc50 | 4.62 |
| Lc50 | 5.37 |
| Lc50dm | 5.334 |
| Nr-ar | 0.126 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.781 |
| Nr-aromatase | 0.365 |
| Nr-er | 0.286 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.078 |
| Sr-are | 0.182 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.569 |
| Sr-p53 | 0.095 |
| Vol | 325.296 |
| Dense | 0.898 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.648 |
| Synth | 2.194 |
| Fsp3 | 0.25 |
| Mce-18 | 17 |
| Natural product-likeness | 0.203 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |