| General Information | |
|---|---|
| ZINC ID | ZINC000045338492 |
| Molecular Weight (Da) | 441 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCCc3ccccc3)c(Cl)nc12 |
| Molecular Formula | C25Cl1N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.692 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 31 |
| LogP | 6.214 |
| Activity (Ki) in nM | 1071.519 |
| Polar Surface Area (PSA) | 60.45 |
| 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 | 0.8625974 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.25 |
| Xlogp3 | 6.48 |
| Wlogp | 5.83 |
| Mlogp | 3.66 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.36 |
| Esol log s | -6.25 |
| Esol solubility (mg/ml) | 2.50E-04 |
| Esol solubility (mol/l) | 5.67E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 1.26E-05 |
| Ali solubility (mol/l) | 2.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.81 |
| Silicos-it solubility (mg/ml) | 6.88E-08 |
| Silicos-it solubility (mol/l) | 1.56E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.125 |
| Logd | 4.213 |
| Logp | 5.423 |
| F (20%) | 0.006 |
| F (30%) | 0.009 |
| Mdck | 1.19E-05 |
| Ppb | 0.9956 |
| Vdss | 0.759 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.673 |
| Cyp1a2-sub | 0.717 |
| Cyp2c19-inh | 0.948 |
| Cyp2c19-sub | 0.135 |
| Cl | 5.175 |
| T12 | 0.168 |
| H-ht | 0.303 |
| Dili | 0.701 |
| Roa | 0.067 |
| Fdamdd | 0.532 |
| Skinsen | 0.507 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.592 |
| Bcf | 2.232 |
| Igc50 | 5.102 |
| Lc50 | 6.431 |
| Lc50dm | 6.519 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.889 |
| Nr-aromatase | 0.712 |
| Nr-er | 0.465 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.968 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.769 |
| Sr-hse | 0.817 |
| Sr-mmp | 0.774 |
| Sr-p53 | 0.81 |
| Vol | 455.134 |
| Dense | 0.967 |
| Flex | 18 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.301 |
| Fsp3 | 2.255 |
| Mce-18 | 0.36 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.69 |
| Bms | 2 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |