| General Information | |
|---|---|
| ZINC ID | ZINC000045364805 |
| Molecular Weight (Da) | 370 |
| SMILES | Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)n1-c1ccccc1 |
| Molecular Formula | C21Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.254 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 4.234 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.9239943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.45 |
| Xlogp3 | 5.32 |
| Wlogp | 4.53 |
| Mlogp | 3.75 |
| Silicos-it log p | 3.87 |
| Consensus log p | 4.19 |
| Esol log s | -5.53 |
| Esol solubility (mg/ml) | 1.08E-03 |
| Esol solubility (mol/l) | 2.92E-06 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 3.24E-04 |
| Ali solubility (mol/l) | 8.77E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.94 |
| Silicos-it solubility (mg/ml) | 4.22E-04 |
| Silicos-it solubility (mol/l) | 1.14E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| 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 | 5.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.05 |
| Logd | 4.269 |
| Logp | 4.361 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 5.44E-05 |
| Ppb | 0.7743 |
| Vdss | 1.052 |
| Fu | 0.0374 |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.282 |
| Cyp2c19-inh | 0.753 |
| Cyp2c19-sub | 0.116 |
| Cl | 3.128 |
| T12 | 0.099 |
| H-ht | 0.75 |
| Dili | 0.083 |
| Roa | 0.091 |
| Fdamdd | 0.858 |
| Skinsen | 0.188 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.791 |
| Bcf | 1.895 |
| Igc50 | 4.141 |
| Lc50 | 5.111 |
| Lc50dm | 6.24 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.617 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.196 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.473 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.794 |
| Sr-mmp | 0.469 |
| Sr-p53 | 0.786 |
| Vol | 370.163 |
| Dense | 0.997 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.863 |
| Fsp3 | 3.71 |
| Mce-18 | 0.524 |
| Natural product-likeness | 70.875 |
| Alarm nmr | -1.199 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |