| General Information | |
|---|---|
| ZINC ID | ZINC000096908222 |
| Molecular Weight (Da) | 421 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)cc12 |
| Molecular Formula | C25N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.143 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.457 |
| Activity (Ki) in nM | 831.764 |
| 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 | 1.14924168 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.75 |
| Xlogp3 | 5.74 |
| Wlogp | 4.81 |
| Mlogp | 4.1 |
| Silicos-it log p | 4.02 |
| Consensus log p | 4.48 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000537 |
| Esol solubility (mol/l) | 0.00000128 |
| Esol class | Moderately |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 0.0000478 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 0.0000485 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.322 |
| Logd | 4.515 |
| Logp | 5.452 |
| F (20%) | 0.079 |
| F (30%) | 0.653 |
| Mdck | - |
| Ppb | 95.13% |
| Vdss | 1.677 |
| Fu | 1.80% |
| Cyp1a2-inh | 0.37 |
| Cyp1a2-sub | 0.164 |
| Cyp2c19-inh | 0.749 |
| Cyp2c19-sub | 0.103 |
| Cl | 8.61 |
| T12 | 0.077 |
| H-ht | 0.383 |
| Dili | 0.592 |
| Roa | 0.048 |
| Fdamdd | 0.867 |
| Skinsen | 0.382 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.211 |
| Bcf | 0.895 |
| Igc50 | 4.897 |
| Lc50 | 4.658 |
| Lc50dm | 5.311 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.18 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.578 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.735 |
| Sr-are | 0.79 |
| Sr-atad5 | 0.089 |
| Sr-hse | 0.541 |
| Sr-mmp | 0.792 |
| Sr-p53 | 0.693 |
| Vol | 447.206 |
| Dense | 0.94 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.441 |
| Synth | 2.512 |
| Fsp3 | 0.48 |
| Mce-18 | 49.946 |
| Natural product-likeness | -1.168 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |