| General Information | |
|---|---|
| ZINC ID | ZINC000071789400 |
| Molecular Weight (Da) | 376 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21 |
| Molecular Formula | C24Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.227 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.864 |
| Activity (Ki) in nM | 10 |
| 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 | 1.191 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.93 |
| Xlogp3 | 6.95 |
| Wlogp | 6.87 |
| Mlogp | 4.66 |
| Silicos-it log p | 6.63 |
| Consensus log p | 5.81 |
| Esol log s | -6.67 |
| Esol solubility (mg/ml) | 0.0000797 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -7.23 |
| Ali solubility (mg/ml) | 0.0000224 |
| Ali solubility (mol/l) | 5.95E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.16 |
| Silicos-it solubility (mg/ml) | 0.00000025 |
| Silicos-it solubility (mol/l) | 6.87E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.66 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.515 |
| Logd | 4.902 |
| Logp | 6.688 |
| F (20%) | 0.645 |
| F (30%) | 0.981 |
| Mdck | 8.25E-06 |
| Ppb | 0.9926 |
| Vdss | 1.33 |
| Fu | 0.0046 |
| Cyp1a2-inh | 0.884 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.767 |
| Cyp2c19-sub | 0.062 |
| Cl | 4.955 |
| T12 | 0.011 |
| H-ht | 0.084 |
| Dili | 0.921 |
| Roa | 0.091 |
| Fdamdd | 0.722 |
| Skinsen | 0.625 |
| Ec | 0.003 |
| Ei | 0.929 |
| Respiratory | 0.299 |
| Bcf | 2.123 |
| Igc50 | 5.493 |
| Lc50 | 6.445 |
| Lc50dm | 6.521 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.808 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.754 |
| Nr-er-lbd | 0.835 |
| Nr-ppar-gamma | 0.353 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.096 |
| Sr-hse | 0.686 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.519 |
| Vol | 398.068 |
| Dense | 0.942 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.266 |
| Synth | 2.183 |
| Fsp3 | 0.208 |
| Mce-18 | 21 |
| Natural product-likeness | -1.031 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |