| General Information | |
|---|---|
| ZINC ID | ZINC000072106039 |
| Molecular Weight (Da) | 352 |
| SMILES | COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12 |
| Molecular Formula | C21N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.374 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 2.957 |
| Activity (Ki) in nM | 3467.369 |
| Polar Surface Area (PSA) | 71.19 |
| 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 | 0.86670583 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 2.7 |
| Xlogp3 | 3.69 |
| Wlogp | 3.24 |
| Mlogp | 2.22 |
| Silicos-it log p | 3.89 |
| Consensus log p | 3.15 |
| Esol log s | -4.37 |
| Esol solubility (mg/ml) | 1.50E-02 |
| Esol solubility (mol/l) | 4.26E-05 |
| Esol class | Moderately |
| Ali log s | -4.88 |
| Ali solubility (mg/ml) | 4.70E-03 |
| Ali solubility (mol/l) | 1.33E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 6.11E-04 |
| Silicos-it solubility (mol/l) | 1.73E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 4.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.952 |
| Logd | 3.134 |
| Logp | 3.847 |
| F (20%) | 0.001 |
| F (30%) | 0.019 |
| Mdck | 4.59E-05 |
| Ppb | 0.7802 |
| Vdss | 0.662 |
| Fu | 0.1239 |
| Cyp1a2-inh | 0.615 |
| Cyp1a2-sub | 0.347 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.073 |
| Cl | 1.877 |
| T12 | 0.079 |
| H-ht | 0.74 |
| Dili | 0.138 |
| Roa | 0.141 |
| Fdamdd | 0.235 |
| Skinsen | 0.177 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.567 |
| Bcf | 1.068 |
| Igc50 | 3.724 |
| Lc50 | 4.934 |
| Lc50dm | 6.225 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.174 |
| Nr-er | 0.175 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.034 |
| Sr-are | 0.685 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.913 |
| Sr-mmp | 0.494 |
| Sr-p53 | 0.686 |
| Vol | 361.535 |
| Dense | 0.974 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.891 |
| Fsp3 | 3.631 |
| Mce-18 | 0.524 |
| Natural product-likeness | 70.875 |
| Alarm nmr | -0.528 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |