| General Information | |
|---|---|
| ZINC ID | ZINC000084712934 |
| Molecular Weight (Da) | 411 |
| SMILES | CCc1c(C(=O)OCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C24Cl1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.976 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.482 |
| Activity (Ki) in nM | 8317.638 |
| Polar Surface Area (PSA) | 45.33 |
| 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 | 1.18906045 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.24 |
| Xlogp3 | 6.58 |
| Wlogp | 5.39 |
| Mlogp | 4.46 |
| Silicos-it log p | 6.35 |
| Consensus log p | 5.41 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 1.44E-04 |
| Esol solubility (mol/l) | 3.52E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 1.92E-05 |
| Ali solubility (mol/l) | 4.66E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.34 |
| Silicos-it solubility (mg/ml) | 1.86E-06 |
| Silicos-it solubility (mol/l) | 4.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.13 |
| Lipinski number of violations | 1 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.024 |
| Logd | 4.684 |
| Logp | 6.554 |
| F (20%) | 0.011 |
| F (30%) | 0.013 |
| Mdck | 1.14E-05 |
| Ppb | 0.9965 |
| Vdss | 2.003 |
| Fu | 0.0074 |
| Cyp1a2-inh | 0.927 |
| Cyp1a2-sub | 0.288 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.056 |
| Cl | 6.079 |
| T12 | 0.057 |
| H-ht | 0.316 |
| Dili | 0.667 |
| Roa | 0.571 |
| Fdamdd | 0.777 |
| Skinsen | 0.948 |
| Ec | 0.004 |
| Ei | 0.183 |
| Respiratory | 0.481 |
| Bcf | 1.443 |
| Igc50 | 5.123 |
| Lc50 | 5.522 |
| Lc50dm | 5.886 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.91 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.564 |
| Nr-er-lbd | 0.625 |
| Nr-ppar-gamma | 0.126 |
| Sr-are | 0.876 |
| Sr-atad5 | 0.82 |
| Sr-hse | 0.735 |
| Sr-mmp | 0.82 |
| Sr-p53 | 0.814 |
| Vol | 423.128 |
| Dense | 0.969 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.524 |
| Fsp3 | 2.268 |
| Mce-18 | 0.375 |
| Natural product-likeness | 48.364 |
| Alarm nmr | -0.982 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |