| General Information | |
|---|---|
| ZINC ID | ZINC000040429827 |
| Molecular Weight (Da) | 391 |
| SMILES | COc1ccc2c(c1)N(CC1CCCCC1)C(=O)/C2=NNC(=O)c1ccccc1 |
| Molecular Formula | C23N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.82 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.27 |
| Activity (Ki) in nM | 61.6595 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.907 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.94 |
| Xlogp3 | 5.24 |
| Wlogp | 3.38 |
| Mlogp | 2.95 |
| Silicos-it log p | 3.89 |
| Consensus log p | 3.68 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 0.0013 |
| Esol solubility (mol/l) | 0.00000332 |
| Esol class | Moderately |
| Ali log s | -6.48 |
| Ali solubility (mg/ml) | 0.00013 |
| Ali solubility (mol/l) | 0.00000033 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.62 |
| Silicos-it solubility (mg/ml) | 0.0000935 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.087 |
| Logd | 4.298 |
| Logp | 5.554 |
| F (20%) | 0.039 |
| F (30%) | 0.277 |
| Mdck | - |
| Ppb | 100.59% |
| Vdss | 1.542 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.559 |
| Cyp1a2-sub | 0.645 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.347 |
| Cl | 1.297 |
| T12 | 0.123 |
| H-ht | 0.645 |
| Dili | 0.65 |
| Roa | 0.086 |
| Fdamdd | 0.918 |
| Skinsen | 0.203 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.856 |
| Bcf | 1.913 |
| Igc50 | 4.961 |
| Lc50 | 5.754 |
| Lc50dm | 5.18 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.976 |
| Nr-aromatase | 0.055 |
| Nr-er | 0.827 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.443 |
| Sr-are | 0.86 |
| Sr-atad5 | 0.862 |
| Sr-hse | 0.161 |
| Sr-mmp | 0.772 |
| Sr-p53 | 0.389 |
| Vol | 407.771 |
| Dense | 0.959 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.553 |
| Synth | 2.651 |
| Fsp3 | 0.348 |
| Mce-18 | 50.129 |
| Natural product-likeness | -0.708 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |