| General Information | |
|---|---|
| ZINC ID | ZINC000096908241 |
| Molecular Weight (Da) | 352 |
| SMILES | CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)n2nc(C)cc12 |
| Molecular Formula | C20N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.277 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 3.062 |
| Activity (Ki) in nM | 354.813 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 1.001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.6 |
| Xlogp3 | 4.17 |
| Wlogp | 2.77 |
| Mlogp | 3.03 |
| Silicos-it log p | 2.99 |
| Consensus log p | 3.31 |
| Esol log s | -4.55 |
| Esol solubility (mg/ml) | 0.00991 |
| Esol solubility (mol/l) | 0.0000281 |
| Esol class | Moderately |
| Ali log s | -5.31 |
| Ali solubility (mg/ml) | 0.00171 |
| Ali solubility (mol/l) | 0.00000484 |
| Ali class | Moderately |
| Silicos-it logsw | -6.07 |
| Silicos-it solubility (mg/ml) | 0.0003 |
| Silicos-it solubility (mol/l) | 0.00000085 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 3 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.986 |
| Logd | 3.112 |
| Logp | 2.977 |
| F (20%) | 0.01 |
| F (30%) | 0.01 |
| Mdck | 3.26E-05 |
| Ppb | 0.7192 |
| Vdss | 1.525 |
| Fu | 0.2031 |
| Cyp1a2-inh | 0.72 |
| Cyp1a2-sub | 0.518 |
| Cyp2c19-inh | 0.795 |
| Cyp2c19-sub | 0.661 |
| Cl | 9.119 |
| T12 | 0.605 |
| H-ht | 0.162 |
| Dili | 0.381 |
| Roa | 0.012 |
| Fdamdd | 0.326 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.027 |
| Bcf | 0.642 |
| Igc50 | 3.43 |
| Lc50 | 3.438 |
| Lc50dm | 4.21 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.119 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.251 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.024 |
| Sr-p53 | 0.008 |
| Vol | 369.283 |
| Dense | 0.954 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.665 |
| Synth | 2.404 |
| Fsp3 | 0.35 |
| Mce-18 | 17 |
| Natural product-likeness | -1.509 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |