| General Information | |
|---|---|
| ZINC ID | ZINC000043015882 |
| Molecular Weight (Da) | 276 |
| SMILES | CN(C)c1ccccc1C(=O)c1nccc2ccccc12 |
| Molecular Formula | C18N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.983 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 3.583 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 33.2 |
| 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 | 0.93201023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.11 |
| Ilogp | 2.61 |
| Xlogp3 | 3.9 |
| Wlogp | 3.53 |
| Mlogp | 2.12 |
| Silicos-it log p | 3.52 |
| Consensus log p | 3.14 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 1.16E-02 |
| Esol solubility (mol/l) | 4.21E-05 |
| Esol class | Moderately |
| Ali log s | -4.3 |
| Ali solubility (mg/ml) | 1.40E-02 |
| Ali solubility (mol/l) | 5.06E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 1.47E-04 |
| Silicos-it solubility (mol/l) | 5.31E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 2.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.789 |
| Logd | 3.49 |
| Logp | 3.98 |
| F (20%) | 0.006 |
| F (30%) | 0.003 |
| Mdck | 2.18E-05 |
| Ppb | 0.965 |
| Vdss | 1.217 |
| Fu | 0.0154 |
| Cyp1a2-inh | 0.983 |
| Cyp1a2-sub | 0.883 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.307 |
| Cl | 7.318 |
| T12 | 0.114 |
| H-ht | 0.518 |
| Dili | 0.945 |
| Roa | 0.434 |
| Fdamdd | 0.12 |
| Skinsen | 0.134 |
| Ec | 0.005 |
| Ei | 0.971 |
| Respiratory | 0.928 |
| Bcf | 1.826 |
| Igc50 | 4.504 |
| Lc50 | 5.424 |
| Lc50dm | 5.505 |
| Nr-ar | 0.26 |
| Nr-ar-lbd | 0.412 |
| Nr-ahr | 0.874 |
| Nr-aromatase | 0.869 |
| Nr-er | 0.857 |
| Nr-er-lbd | 0.702 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.804 |
| Sr-atad5 | 0.853 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.739 |
| Vol | 301.27 |
| Dense | 0.917 |
| Flex | 18 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.686 |
| Fsp3 | 2.031 |
| Mce-18 | 0.111 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.657 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |