| General Information | |
|---|---|
| ZINC ID | ZINC000034947165 |
| Molecular Weight (Da) | 402 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1Cl |
| Molecular Formula | C26Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.913 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 7.474 |
| Activity (Ki) in nM | 5.248 |
| 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 | 1.23 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.39 |
| Xlogp3 | 7.27 |
| Wlogp | 7.38 |
| Mlogp | 4.77 |
| Silicos-it log p | 7.19 |
| Consensus log p | 6.2 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000415 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 0.0000111 |
| Ali solubility (mol/l) | 2.77E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.98 |
| Silicos-it solubility (mg/ml) | 4.18E-08 |
| Silicos-it solubility (mol/l) | 1.04E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.118 |
| Logd | 5.085 |
| Logp | 6.969 |
| F (20%) | 0.478 |
| F (30%) | 0.895 |
| Mdck | 7.34E-06 |
| Ppb | 0.9978 |
| Vdss | 0.942 |
| Fu | 0.0047 |
| Cyp1a2-inh | 0.775 |
| Cyp1a2-sub | 0.198 |
| Cyp2c19-inh | 0.682 |
| Cyp2c19-sub | 0.059 |
| Cl | 4.133 |
| T12 | 0.018 |
| H-ht | 0.064 |
| Dili | 0.943 |
| Roa | 0.265 |
| Fdamdd | 0.388 |
| Skinsen | 0.236 |
| Ec | 0.003 |
| Ei | 0.758 |
| Respiratory | 0.126 |
| Bcf | 2.602 |
| Igc50 | 5.554 |
| Lc50 | 6.689 |
| Lc50dm | 6.473 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.522 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.88 |
| Nr-er-lbd | 0.807 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.882 |
| Sr-atad5 | 0.244 |
| Sr-hse | 0.109 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.268 |
| Vol | 430.023 |
| Dense | 0.933 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.234 |
| Synth | 2.24 |
| Fsp3 | 0.192 |
| Mce-18 | 21 |
| Natural product-likeness | -0.852 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |