| General Information | |
|---|---|
| ZINC ID | ZINC000066259652 |
| Molecular Weight (Da) | 367 |
| SMILES | CCCCCn1cc(NC(=O)C2CCCCC2)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C23N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.749 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 5.759 |
| Activity (Ki) in nM | 25.119 |
| 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 | 1.1137036 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.31 |
| Xlogp3 | 5.17 |
| Wlogp | 5.03 |
| Mlogp | 2.91 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.46 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 2.48E-03 |
| Esol solubility (mol/l) | 6.76E-06 |
| Esol class | Moderately |
| Ali log s | -5.99 |
| Ali solubility (mg/ml) | 3.76E-04 |
| Ali solubility (mol/l) | 1.03E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.02 |
| Silicos-it solubility (mg/ml) | 3.53E-05 |
| Silicos-it solubility (mol/l) | 9.64E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.86 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.608 |
| Logd | 4.262 |
| Logp | 4.964 |
| F (20%) | 0.805 |
| F (30%) | 0.962 |
| Mdck | 2.08E-05 |
| Ppb | 0.9633 |
| Vdss | 1.063 |
| Fu | 0.0178 |
| Cyp1a2-inh | 0.172 |
| Cyp1a2-sub | 0.881 |
| Cyp2c19-inh | 0.69 |
| Cyp2c19-sub | 0.124 |
| Cl | 2.61 |
| T12 | 0.164 |
| H-ht | 0.566 |
| Dili | 0.804 |
| Roa | 0.793 |
| Fdamdd | 0.117 |
| Skinsen | 0.933 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.434 |
| Bcf | 1.545 |
| Igc50 | 5.011 |
| Lc50 | 5.618 |
| Lc50dm | 5.366 |
| Nr-ar | 0.109 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.619 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.376 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.195 |
| Sr-are | 0.56 |
| Sr-atad5 | 0.233 |
| Sr-hse | 0.742 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.754 |
| Vol | 401.814 |
| Dense | 0.911 |
| Flex | 20 |
| Nstereo | 0.4 |
| 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 | 0.683 |
| Fsp3 | 2.308 |
| Mce-18 | 0.478 |
| Natural product-likeness | 37.647 |
| Alarm nmr | -0.88 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |