| General Information | |
|---|---|
| ZINC ID | ZINC000096907164 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccco3)cc12 |
| Molecular Formula | C23N4O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.415 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.625 |
| Activity (Ki) in nM | 6.607 |
| Polar Surface Area (PSA) | 82.06 |
| 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 | 1.07165467 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.25 |
| Xlogp3 | 4.84 |
| Wlogp | 4.4 |
| Mlogp | 2.92 |
| Silicos-it log p | 3.4 |
| Consensus log p | 3.96 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 2.30E-03 |
| Esol solubility (mol/l) | 5.60E-06 |
| Esol class | Moderately |
| Ali log s | -6.29 |
| Ali solubility (mg/ml) | 2.12E-04 |
| Ali solubility (mol/l) | 5.18E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 2.83E-04 |
| Silicos-it solubility (mol/l) | 6.90E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.627 |
| Logd | 3.671 |
| Logp | 4.51 |
| F (20%) | 0.308 |
| F (30%) | 0.856 |
| Mdck | 2.94E-05 |
| Ppb | 0.9386 |
| Vdss | 3.087 |
| Fu | 0.0287 |
| Cyp1a2-inh | 0.435 |
| Cyp1a2-sub | 0.184 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.113 |
| Cl | 8.843 |
| T12 | 0.111 |
| H-ht | 0.218 |
| Dili | 0.457 |
| Roa | 0.068 |
| Fdamdd | 0.872 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.346 |
| Bcf | 0.804 |
| Igc50 | 4.558 |
| Lc50 | 4.968 |
| Lc50dm | 5.371 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.217 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.574 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.331 |
| Sr-are | 0.861 |
| Sr-atad5 | 0.44 |
| Sr-hse | 0.58 |
| Sr-mmp | 0.604 |
| Sr-p53 | 0.69 |
| Vol | 424.041 |
| Dense | 0.967 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.462 |
| Fsp3 | 2.709 |
| Mce-18 | 0.522 |
| Natural product-likeness | 50.4 |
| Alarm nmr | -1.386 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |