| General Information | |
|---|---|
| ZINC ID | ZINC000028962194 |
| Molecular Weight (Da) | 391 |
| SMILES | COc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccccc3)c2n1 |
| Molecular Formula | C23N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.6 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.601 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.94862812 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.28 |
| Xlogp3 | 4.06 |
| Wlogp | 3.52 |
| Mlogp | 2.7 |
| Silicos-it log p | 3.72 |
| Consensus log p | 3.45 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 0.0057 |
| Esol solubility (mol/l) | 0.0000145 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 0.00195 |
| Ali solubility (mol/l) | 0.00000499 |
| Ali class | Moderately |
| Silicos-it logsw | -6.83 |
| Silicos-it solubility (mg/ml) | 0.0000586 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.019 |
| Logd | 3.595 |
| Logp | 4.345 |
| F (20%) | 0.019 |
| F (30%) | 0.978 |
| Mdck | 2.01E-05 |
| Ppb | 0.955 |
| Vdss | 2.016 |
| Fu | 0.039 |
| Cyp1a2-inh | 0.528 |
| Cyp1a2-sub | 0.36 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.141 |
| Cl | 3.158 |
| T12 | 0.049 |
| H-ht | 0.532 |
| Dili | 0.625 |
| Roa | 0.23 |
| Fdamdd | 0.852 |
| Skinsen | 0.362 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.254 |
| Bcf | 0.914 |
| Igc50 | 3.98 |
| Lc50 | 4.716 |
| Lc50dm | 5.833 |
| Nr-ar | 0.163 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.783 |
| Nr-aromatase | 0.673 |
| Nr-er | 0.291 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.153 |
| Sr-are | 0.388 |
| Sr-atad5 | 0.107 |
| Sr-hse | 0.345 |
| Sr-mmp | 0.245 |
| Sr-p53 | 0.365 |
| Vol | 407.771 |
| Dense | 0.959 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.722 |
| Synth | 2.226 |
| Fsp3 | 0.348 |
| Mce-18 | 50.129 |
| Natural product-likeness | -1.287 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |