| General Information | |
|---|---|
| ZINC ID | ZINC000001548892 |
| Molecular Weight (Da) | 443 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c12 |
| Molecular Formula | C24Cl1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.426 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 5.242 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 80.42 |
| 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 | 0.88866883 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.66 |
| Xlogp3 | 5.69 |
| Wlogp | 4.73 |
| Mlogp | 3.38 |
| Silicos-it log p | 6.34 |
| Consensus log p | 4.96 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 6.60E-04 |
| Esol solubility (mol/l) | 1.49E-06 |
| Esol class | Moderately |
| Ali log s | -7.14 |
| Ali solubility (mg/ml) | 3.18E-05 |
| Ali solubility (mol/l) | 7.17E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.31 |
| Silicos-it solubility (mg/ml) | 2.18E-07 |
| Silicos-it solubility (mol/l) | 4.92E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.525 |
| Logd | 4.177 |
| Logp | 5.168 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | 1.51E-05 |
| Ppb | 0.9978 |
| Vdss | 0.368 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.788 |
| Cyp1a2-sub | 0.703 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.105 |
| Cl | 5.127 |
| T12 | 0.189 |
| H-ht | 0.411 |
| Dili | 0.927 |
| Roa | 0.082 |
| Fdamdd | 0.786 |
| Skinsen | 0.18 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.11 |
| Bcf | 1.292 |
| Igc50 | 4.57 |
| Lc50 | 5.652 |
| Lc50dm | 6.028 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.858 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.26 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.116 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.73 |
| Sr-hse | 0.411 |
| Sr-mmp | 0.535 |
| Sr-p53 | 0.802 |
| Vol | 446.628 |
| Dense | 0.99 |
| Flex | 19 |
| Nstereo | 0.579 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.445 |
| Fsp3 | 2.241 |
| Mce-18 | 0.333 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.762 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |