| General Information | |
|---|---|
| ZINC ID | ZINC000006439614 |
| Molecular Weight (Da) | 402 |
| SMILES | CCOc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C25N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.761 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 4.08 |
| Activity (Ki) in nM | 1513.561 |
| Polar Surface Area (PSA) | 67.43 |
| 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 | 0.93747991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.2 |
| Ilogp | 2.83 |
| Xlogp3 | 4.01 |
| Wlogp | 3.48 |
| Mlogp | 3.34 |
| Silicos-it log p | 4.66 |
| Consensus log p | 3.67 |
| Esol log s | -4.58 |
| Esol solubility (mg/ml) | 1.06E-02 |
| Esol solubility (mol/l) | 2.63E-05 |
| Esol class | Moderately |
| Ali log s | -5.13 |
| Ali solubility (mg/ml) | 2.99E-03 |
| Ali solubility (mol/l) | 7.44E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.74 |
| Silicos-it solubility (mg/ml) | 7.29E-07 |
| Silicos-it solubility (mol/l) | 1.81E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.827 |
| Logd | 3.736 |
| Logp | 3.357 |
| F (20%) | 0.994 |
| F (30%) | 0.008 |
| Mdck | 6.07E-05 |
| Ppb | 0.9875 |
| Vdss | 0.679 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.089 |
| Cyp1a2-sub | 0.075 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.485 |
| Cl | 8.66 |
| T12 | 0.683 |
| H-ht | 0.34 |
| Dili | 0.942 |
| Roa | 0.007 |
| Fdamdd | 0.018 |
| Skinsen | 0.187 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.002 |
| Bcf | 0.644 |
| Igc50 | 3.255 |
| Lc50 | 3.834 |
| Lc50dm | 4.564 |
| Nr-ar | 0.757 |
| Nr-ar-lbd | 0.073 |
| Nr-ahr | 0.064 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.403 |
| Sr-are | 0.17 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.255 |
| Sr-mmp | 0.391 |
| Sr-p53 | 0.009 |
| Vol | 434.65 |
| Dense | 0.925 |
| Flex | 20 |
| Nstereo | 0.55 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.535 |
| Fsp3 | 2.035 |
| Mce-18 | 0.2 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.66 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |