| General Information | |
|---|---|
| ZINC ID | ZINC000014975753 |
| Molecular Weight (Da) | 374 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Cl)ccc23)C1(C)C |
| Molecular Formula | C22Cl1N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.869 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.599 |
| Activity (Ki) in nM | 14.1254 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0.917 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.04 |
| Xlogp3 | 4.96 |
| Wlogp | 5.59 |
| Mlogp | 3.78 |
| Silicos-it log p | 5.54 |
| Consensus log p | 4.78 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 0.00198 |
| Esol solubility (mol/l) | 0.00000531 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 0.00165 |
| Ali solubility (mol/l) | 0.00000443 |
| Ali class | Moderately |
| Silicos-it logsw | -6.39 |
| Silicos-it solubility (mg/ml) | 0.000151 |
| Silicos-it solubility (mol/l) | 0.0000004 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.014 |
| Logd | 4.335 |
| Logp | 5.749 |
| F (20%) | 0.005 |
| F (30%) | 0.022 |
| Mdck | - |
| Ppb | 97.57% |
| Vdss | 0.861 |
| Fu | 2.60% |
| Cyp1a2-inh | 0.109 |
| Cyp1a2-sub | 0.42 |
| Cyp2c19-inh | 0.773 |
| Cyp2c19-sub | 0.369 |
| Cl | 4.928 |
| T12 | 0.021 |
| H-ht | 0.387 |
| Dili | 0.537 |
| Roa | 0.402 |
| Fdamdd | 0.908 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.057 |
| Respiratory | 0.891 |
| Bcf | 2.766 |
| Igc50 | 5.068 |
| Lc50 | 6.383 |
| Lc50dm | 6.709 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.257 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.335 |
| Nr-er-lbd | 0.107 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.55 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.157 |
| Sr-mmp | 0.758 |
| Sr-p53 | 0.088 |
| Vol | 385.448 |
| Dense | 0.968 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.654 |
| Synth | 2.733 |
| Fsp3 | 0.591 |
| Mce-18 | 63.886 |
| Natural product-likeness | -0.626 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |