| General Information | |
|---|---|
| ZINC ID | ZINC000035933497 |
| Molecular Weight (Da) | 421 |
| SMILES | O=C(NCC1CCCCC1)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12 |
| Molecular Formula | C25Cl1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.79 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.584 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 58.2 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.15627849 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.71 |
| Xlogp3 | 6.83 |
| Wlogp | 5.86 |
| Mlogp | 4.56 |
| Silicos-it log p | 5.49 |
| Consensus log p | 5.29 |
| Esol log s | -6.69 |
| Esol solubility (mg/ml) | 0.0000869 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 0.0000058 |
| Ali solubility (mol/l) | 1.38E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.95 |
| Silicos-it solubility (mg/ml) | 0.00000047 |
| Silicos-it solubility (mol/l) | 1.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.61 |
| Logd | 4.324 |
| Logp | 6.355 |
| F (20%) | 0.338 |
| F (30%) | 0.998 |
| Mdck | 1.18E-05 |
| Ppb | 0.9987 |
| Vdss | 1.394 |
| Fu | 0.0045 |
| Cyp1a2-inh | 0.406 |
| Cyp1a2-sub | 0.2 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.092 |
| Cl | 2.513 |
| T12 | 0.056 |
| H-ht | 0.896 |
| Dili | 0.915 |
| Roa | 0.476 |
| Fdamdd | 0.227 |
| Skinsen | 0.726 |
| Ec | 0.003 |
| Ei | 0.098 |
| Respiratory | 0.12 |
| Bcf | 2.14 |
| Igc50 | 5.2 |
| Lc50 | 4.98 |
| Lc50dm | 5.88 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.637 |
| Sr-are | 0.875 |
| Sr-atad5 | 0.139 |
| Sr-hse | 0.561 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.581 |
| Vol | 435.151 |
| Dense | 0.966 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.527 |
| Synth | 1.983 |
| Fsp3 | 0.28 |
| Mce-18 | 49.875 |
| Natural product-likeness | -1.272 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |