| General Information | |
|---|---|
| ZINC ID | ZINC000028457103 |
| Molecular Weight (Da) | 354 |
| SMILES | CCCCCn1c(C)c(C(=O)Cc2ccccc2Cl)c2ccccc21 |
| Molecular Formula | C22Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.226 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 6.273 |
| Activity (Ki) in nM | 12.8825 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.141 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.81 |
| Xlogp3 | 6.03 |
| Wlogp | 6.22 |
| Mlogp | 4.43 |
| Silicos-it log p | 6.48 |
| Consensus log p | 5.39 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000542 |
| Esol solubility (mol/l) | 0.00000153 |
| Esol class | Moderately |
| Ali log s | -6.27 |
| Ali solubility (mg/ml) | 0.00019 |
| Ali solubility (mol/l) | 0.00000053 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.3 |
| Silicos-it solubility (mg/ml) | 0.00000179 |
| Silicos-it solubility (mol/l) | 5.06E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.18 |
| Lipinski number of violations | 1 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.901 |
| Logd | 4.785 |
| Logp | 6.139 |
| F (20%) | 0.097 |
| F (30%) | 0.215 |
| Mdck | - |
| Ppb | 98.08% |
| Vdss | 0.695 |
| Fu | 1.14% |
| Cyp1a2-inh | 0.878 |
| Cyp1a2-sub | 0.692 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.081 |
| Cl | 6.986 |
| T12 | 0.028 |
| H-ht | 0.4 |
| Dili | 0.941 |
| Roa | 0.373 |
| Fdamdd | 0.809 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.355 |
| Respiratory | 0.421 |
| Bcf | 2.735 |
| Igc50 | 5.331 |
| Lc50 | 6.968 |
| Lc50dm | 6.16 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.619 |
| Nr-aromatase | 0.162 |
| Nr-er | 0.539 |
| Nr-er-lbd | 0.419 |
| Nr-ppar-gamma | 0.095 |
| Sr-are | 0.171 |
| Sr-atad5 | 0.095 |
| Sr-hse | 0.164 |
| Sr-mmp | 0.485 |
| Sr-p53 | 0.116 |
| Vol | 377.305 |
| Dense | 0.936 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.365 |
| Synth | 2.07 |
| Fsp3 | 0.318 |
| Mce-18 | 17 |
| Natural product-likeness | -1.045 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |