| General Information | |
|---|---|
| ZINC ID | ZINC000095604425 |
| Molecular Weight (Da) | 312 |
| SMILES | CCCCn1c(C)c(C)cc(NC(=O)Cc2ccccc2)c1=O |
| Molecular Formula | C19N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.402 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 3.787 |
| Activity (Ki) in nM | 1318.257 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.15294683 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.46 |
| Xlogp3 | 2.91 |
| Wlogp | 3.26 |
| Mlogp | 2.84 |
| Silicos-it log p | 4.18 |
| Consensus log p | 3.33 |
| Esol log s | -3.53 |
| Esol solubility (mg/ml) | 9.13E-02 |
| Esol solubility (mol/l) | 2.92E-04 |
| Esol class | Soluble |
| Ali log s | -3.64 |
| Ali solubility (mg/ml) | 7.09E-02 |
| Ali solubility (mol/l) | 2.27E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.39 |
| Silicos-it solubility (mg/ml) | 1.28E-04 |
| Silicos-it solubility (mol/l) | 4.09E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.14 |
| 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 | 0 |
| Synthetic accessibility | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.413 |
| Logd | 3.635 |
| Logp | 3.523 |
| F (20%) | 0.008 |
| F (30%) | 0.019 |
| Mdck | 2.49E-05 |
| Ppb | 0.9183 |
| Vdss | 0.966 |
| Fu | 0.0606 |
| Cyp1a2-inh | 0.349 |
| Cyp1a2-sub | 0.903 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.793 |
| Cl | 9.12 |
| T12 | 0.413 |
| H-ht | 0.57 |
| Dili | 0.869 |
| Roa | 0.057 |
| Fdamdd | 0.16 |
| Skinsen | 0.378 |
| Ec | 0.003 |
| Ei | 0.045 |
| Respiratory | 0.341 |
| Bcf | 1.079 |
| Igc50 | 3.801 |
| Lc50 | 4.819 |
| Lc50dm | 4.342 |
| Nr-ar | 0.38 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.841 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.15 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.089 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.046 |
| Sr-mmp | 0.105 |
| Sr-p53 | 0.017 |
| Vol | 341.186 |
| Dense | 0.915 |
| Flex | 14 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.888 |
| Fsp3 | 2.022 |
| Mce-18 | 0.368 |
| Natural product-likeness | 13 |
| Alarm nmr | -1.27 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |