| General Information | |
|---|---|
| ZINC ID | ZINC000101673097 |
| Molecular Weight (Da) | 400 |
| SMILES | COC(=O)c1ccc2c(/C=C3/C(=O)C4CCN3CC4)cn(Cc3ccccc3)c2c1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.047 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 3.676 |
| Activity (Ki) in nM | 2.512 |
| Polar Surface Area (PSA) | 51.54 |
| 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 | 0.87 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.64 |
| Xlogp3 | 4.21 |
| Wlogp | 3.62 |
| Mlogp | 2.95 |
| Silicos-it log p | 4.13 |
| Consensus log p | 3.71 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 0.00387 |
| Esol solubility (mol/l) | 0.00000966 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00398 |
| Ali solubility (mol/l) | 0.00000995 |
| Ali class | Moderately |
| Silicos-it logsw | -6.34 |
| Silicos-it solubility (mg/ml) | 0.000183 |
| Silicos-it solubility (mol/l) | 0.00000045 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.338 |
| Logd | 3.984 |
| Logp | 4.595 |
| F (20%) | 0.017 |
| F (30%) | 0.026 |
| Mdck | 2.23E-05 |
| Ppb | 0.9772 |
| Vdss | 1.372 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.477 |
| Cyp1a2-sub | 0.825 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.182 |
| Cl | 7.281 |
| T12 | 0.091 |
| H-ht | 0.956 |
| Dili | 0.763 |
| Roa | 0.715 |
| Fdamdd | 0.883 |
| Skinsen | 0.29 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.127 |
| Bcf | 0.71 |
| Igc50 | 4.051 |
| Lc50 | 4.291 |
| Lc50dm | 5.206 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.713 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.713 |
| Sr-atad5 | 0.154 |
| Sr-hse | 0.437 |
| Sr-mmp | 0.071 |
| Sr-p53 | 0.57 |
| Vol | 420.173 |
| Dense | 0.952 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.489 |
| Synth | 3.145 |
| Fsp3 | 0.28 |
| Mce-18 | 60.125 |
| Natural product-likeness | -0.817 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |