| General Information | |
|---|---|
| ZINC ID | ZINC000028864680 |
| Molecular Weight (Da) | 423 |
| SMILES | CCCCCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)c2cc(Cl)ccc21 |
| Molecular Formula | C25Cl1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.855 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 6.374 |
| Activity (Ki) in nM | 120.226 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.98707425 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.07 |
| Xlogp3 | 5.88 |
| Wlogp | 5.33 |
| Mlogp | 3.88 |
| Silicos-it log p | 5.85 |
| Consensus log p | 5 |
| Esol log s | -6.1 |
| Esol solubility (mg/ml) | 3.36E-04 |
| Esol solubility (mol/l) | 7.96E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.73 |
| Ali solubility (mg/ml) | 7.95E-05 |
| Ali solubility (mol/l) | 1.88E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.7 |
| Silicos-it solubility (mg/ml) | 8.40E-07 |
| Silicos-it solubility (mol/l) | 1.99E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.235 |
| Logd | 4.253 |
| Logp | 6.069 |
| F (20%) | 0.011 |
| F (30%) | 0.862 |
| Mdck | 1.14E-05 |
| Ppb | 0.9756 |
| Vdss | 2.314 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.428 |
| Cyp1a2-sub | 0.474 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.078 |
| Cl | 2.555 |
| T12 | 0.034 |
| H-ht | 0.834 |
| Dili | 0.812 |
| Roa | 0.508 |
| Fdamdd | 0.938 |
| Skinsen | 0.422 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.157 |
| Bcf | 1.634 |
| Igc50 | 5.144 |
| Lc50 | 6.102 |
| Lc50dm | 5.875 |
| Nr-ar | 0.606 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.754 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.87 |
| Sr-are | 0.698 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.441 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.765 |
| Vol | 437.787 |
| Dense | 0.964 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.521 |
| Fsp3 | 2.704 |
| Mce-18 | 0.36 |
| Natural product-likeness | 71.176 |
| Alarm nmr | -1.221 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |