| General Information | |
|---|---|
| ZINC ID | ZINC000013675373 |
| Molecular Weight (Da) | 366 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCCl |
| Molecular Formula | C22Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.016 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 25 |
| LogP | 6.683 |
| Activity (Ki) in nM | 1.4125 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 0.909 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.8 |
| Xlogp3 | 5.38 |
| Wlogp | 6.49 |
| Mlogp | 3.48 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.31 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 0.00057 |
| Esol solubility (mol/l) | 0.00000149 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.000446 |
| Ali solubility (mol/l) | 0.00000116 |
| Ali class | Moderately |
| Silicos-it logsw | -7.45 |
| Silicos-it solubility (mg/ml) | 0.0000137 |
| Silicos-it solubility (mol/l) | 3.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| 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 | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.885 |
| Logd | 3.216 |
| Logp | 2.514 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.26% |
| Vdss | 2.762 |
| Fu | 0.97% |
| Cyp1a2-inh | 0.287 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.561 |
| Cyp2c19-sub | 0.265 |
| Cl | 4.056 |
| T12 | 0.95 |
| H-ht | 0.193 |
| Dili | 0.035 |
| Roa | 0.011 |
| Fdamdd | 0.175 |
| Skinsen | 0.954 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.903 |
| Bcf | 1.287 |
| Igc50 | 4.963 |
| Lc50 | 2.934 |
| Lc50dm | 4.166 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.039 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.83 |
| Sr-are | 0.778 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.925 |
| Sr-mmp | 0.287 |
| Sr-p53 | 0.261 |
| Vol | 410.884 |
| Dense | 0.889 |
| Flex | 3.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.189 |
| Synth | 2.884 |
| Fsp3 | 0.591 |
| Mce-18 | 0 |
| Natural product-likeness | 0.499 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |