| General Information | |
|---|---|
| ZINC ID | ZINC000140146154 |
| Molecular Weight (Da) | 362 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(Cl)cc2)no1 |
| Molecular Formula | C18Cl1N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.828 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.49 |
| Activity (Ki) in nM | 6.166 |
| Polar Surface Area (PSA) | 75.44 |
| 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 | 0.84666025 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.06 |
| Xlogp3 | 3.4 |
| Wlogp | 3.19 |
| Mlogp | 2.18 |
| Silicos-it log p | 3 |
| Consensus log p | 2.97 |
| Esol log s | -4.22 |
| Esol solubility (mg/ml) | 2.18E-02 |
| Esol solubility (mol/l) | 6.01E-05 |
| Esol class | Moderately |
| Ali log s | -4.66 |
| Ali solubility (mg/ml) | 7.85E-03 |
| Ali solubility (mol/l) | 2.17E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.64 |
| Silicos-it solubility (mg/ml) | 8.33E-04 |
| Silicos-it solubility (mol/l) | 2.30E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 1 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.351 |
| Logd | 3.087 |
| Logp | 3.154 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.73E-05 |
| Ppb | 0.9636 |
| Vdss | 0.63 |
| Fu | 0.0327 |
| Cyp1a2-inh | 0.517 |
| Cyp1a2-sub | 0.908 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.731 |
| Cl | 1.205 |
| T12 | 0.373 |
| H-ht | 0.983 |
| Dili | 0.982 |
| Roa | 0.507 |
| Fdamdd | 0.668 |
| Skinsen | 0.237 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.936 |
| Bcf | 1.712 |
| Igc50 | 3.97 |
| Lc50 | 4.894 |
| Lc50dm | 4.962 |
| Nr-ar | 0.228 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.565 |
| Nr-aromatase | 0.107 |
| Nr-er | 0.598 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.824 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.516 |
| Sr-p53 | 0.553 |
| Vol | 350.332 |
| Dense | 1.031 |
| Flex | 19 |
| Nstereo | 0.211 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.892 |
| Fsp3 | 3.681 |
| Mce-18 | 0.389 |
| Natural product-likeness | 64.8 |
| Alarm nmr | -0.982 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |