| General Information | |
|---|---|
| ZINC ID | ZINC000116554996 |
| Molecular Weight (Da) | 364 |
| SMILES | CC1(C)Cc2ccc(C#N)cc2[C@@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1 |
| Molecular Formula | C21Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.147 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 4.524 |
| Activity (Ki) in nM | 0.708 |
| Polar Surface Area (PSA) | 68.68 |
| 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 | 0.87479174 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.06 |
| Xlogp3 | 4.76 |
| Wlogp | 4.42 |
| Mlogp | 3.08 |
| Silicos-it log p | 5.13 |
| Consensus log p | 4.09 |
| Esol log s | -5.32 |
| Esol solubility (mg/ml) | 1.73E-03 |
| Esol solubility (mol/l) | 4.75E-06 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 4.25E-04 |
| Ali solubility (mol/l) | 1.17E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.82 |
| Silicos-it solubility (mg/ml) | 5.56E-06 |
| Silicos-it solubility (mol/l) | 1.53E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.205 |
| Logd | 4.288 |
| Logp | 5.34 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 1.22E-05 |
| Ppb | 0.9838 |
| Vdss | 0.347 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.896 |
| Cyp1a2-sub | 0.384 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.077 |
| Cl | 4.157 |
| T12 | 0.111 |
| H-ht | 0.643 |
| Dili | 0.716 |
| Roa | 0.356 |
| Fdamdd | 0.992 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.483 |
| Bcf | 0.96 |
| Igc50 | 4.775 |
| Lc50 | 6.322 |
| Lc50dm | 6.572 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.912 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.591 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.813 |
| Sr-are | 0.46 |
| Sr-atad5 | 0.09 |
| Sr-hse | 0.461 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.811 |
| Vol | 368.173 |
| Dense | 0.986 |
| Flex | 22 |
| Nstereo | 0.136 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.69 |
| Fsp3 | 3.188 |
| Mce-18 | 0.238 |
| Natural product-likeness | 77.538 |
| Alarm nmr | -0.723 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |