| General Information | |
|---|---|
| ZINC ID | ZINC000299867241 |
| Molecular Weight (Da) | 327 |
| SMILES | CCc1c(C(=O)NCCc2ccccc2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C19Cl1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.356 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 4.756 |
| Activity (Ki) in nM | 3162.28 |
| Polar Surface Area (PSA) | 44.89 |
| 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 | 1.018 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.21 |
| Ilogp | 2.86 |
| Xlogp3 | 5.04 |
| Wlogp | 4.36 |
| Mlogp | 3.56 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.25 |
| Esol log s | -5.13 |
| Esol solubility (mg/ml) | 0.00243 |
| Esol solubility (mol/l) | 0.00000745 |
| Esol class | Moderately |
| Ali log s | -5.72 |
| Ali solubility (mg/ml) | 0.000617 |
| Ali solubility (mol/l) | 0.00000189 |
| Ali class | Moderately |
| Silicos-it logsw | -7.99 |
| Silicos-it solubility (mg/ml) | 0.00000332 |
| Silicos-it solubility (mol/l) | 1.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| 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 | 1 |
| Synthetic accessibility | 2.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.071 |
| Logd | 4.373 |
| Logp | 5.057 |
| F (20%) | 0.127 |
| F (30%) | 0.941 |
| Mdck | - |
| Ppb | 98.13% |
| Vdss | 1.474 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.984 |
| Cyp1a2-sub | 0.698 |
| Cyp2c19-inh | 0.967 |
| Cyp2c19-sub | 0.08 |
| Cl | 5.492 |
| T12 | 0.193 |
| H-ht | 0.566 |
| Dili | 0.125 |
| Roa | 0.099 |
| Fdamdd | 0.925 |
| Skinsen | 0.554 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.761 |
| Bcf | 0.847 |
| Igc50 | 4.221 |
| Lc50 | 4.975 |
| Lc50dm | 5.846 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.932 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.041 |
| Sr-are | 0.295 |
| Sr-atad5 | 0.115 |
| Sr-hse | 0.422 |
| Sr-mmp | 0.548 |
| Sr-p53 | 0.303 |
| Vol | 336.414 |
| Dense | 0.969 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.719 |
| Synth | 2.002 |
| Fsp3 | 0.211 |
| Mce-18 | 16 |
| Natural product-likeness | -0.97 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |