| General Information | |
|---|---|
| ZINC ID | ZINC000040975303 |
| Molecular Weight (Da) | 445 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccccc4Cl)no3)ccc21 |
| Molecular Formula | C25Cl1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.889 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 5.012 |
| Activity (Ki) in nM | 6.026 |
| Polar Surface Area (PSA) | 72.95 |
| 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 | 1.00331056 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.7 |
| Xlogp3 | 5.25 |
| Wlogp | 5.9 |
| Mlogp | 3.75 |
| Silicos-it log p | 5.27 |
| Consensus log p | 4.77 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 4.46E-04 |
| Esol solubility (mol/l) | 1.00E-06 |
| Esol class | Moderately |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 1.31E-04 |
| Ali solubility (mol/l) | 2.94E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.73 |
| Silicos-it solubility (mg/ml) | 8.19E-08 |
| Silicos-it solubility (mol/l) | 1.84E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.034 |
| Logd | 4.301 |
| Logp | 5.321 |
| F (20%) | 0.007 |
| F (30%) | 0.128 |
| Mdck | 9.89E-06 |
| Ppb | 0.9958 |
| Vdss | 2.126 |
| Fu | 0.0097 |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.4 |
| Cyp2c19-inh | 0.944 |
| Cyp2c19-sub | 0.062 |
| Cl | 3.103 |
| T12 | 0.071 |
| H-ht | 0.968 |
| Dili | 0.977 |
| Roa | 0.364 |
| Fdamdd | 0.92 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.051 |
| Respiratory | 0.968 |
| Bcf | 2.522 |
| Igc50 | 4.67 |
| Lc50 | 5.624 |
| Lc50dm | 5.108 |
| Nr-ar | 0.507 |
| Nr-ar-lbd | 0.731 |
| Nr-ahr | 0.985 |
| Nr-aromatase | 0.517 |
| Nr-er | 0.856 |
| Nr-er-lbd | 0.223 |
| Nr-ppar-gamma | 0.722 |
| Sr-are | 0.955 |
| Sr-atad5 | 0.564 |
| Sr-hse | 0.24 |
| Sr-mmp | 0.912 |
| Sr-p53 | 0.896 |
| Vol | 443.315 |
| Dense | 1.002 |
| Flex | 27 |
| Nstereo | 0.259 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.344 |
| Fsp3 | 2.228 |
| Mce-18 | 0.16 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.962 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |