| General Information | |
|---|---|
| ZINC ID | ZINC000043121848 |
| Molecular Weight (Da) | 313 |
| SMILES | CCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C22N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.22 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 5.287 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 22 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.10295045 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.29 |
| Xlogp3 | 5.42 |
| Wlogp | 5.44 |
| Mlogp | 3.76 |
| Silicos-it log p | 5.22 |
| Consensus log p | 4.62 |
| Esol log s | -5.52 |
| Esol solubility (mg/ml) | 0.000948 |
| Esol solubility (mol/l) | 0.00000302 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.000722 |
| Ali solubility (mol/l) | 0.0000023 |
| Ali class | Moderately |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 0.00000523 |
| Silicos-it solubility (mol/l) | 1.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.36 |
| 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 | 1 |
| Synthetic accessibility | 2.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.939 |
| Logd | 4.455 |
| Logp | 5.554 |
| F (20%) | 0.923 |
| F (30%) | 0.967 |
| Mdck | 1.36E-05 |
| Ppb | 0.9876 |
| Vdss | 1.033 |
| Fu | 0.0057 |
| Cyp1a2-inh | 0.903 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.77 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.529 |
| T12 | 0.019 |
| H-ht | 0.103 |
| Dili | 0.933 |
| Roa | 0.128 |
| Fdamdd | 0.501 |
| Skinsen | 0.244 |
| Ec | 0.003 |
| Ei | 0.952 |
| Respiratory | 0.166 |
| Bcf | 2.417 |
| Igc50 | 5.141 |
| Lc50 | 6.081 |
| Lc50dm | 6.521 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.73 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.821 |
| Nr-er-lbd | 0.773 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.504 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.824 |
| Sr-p53 | 0.375 |
| Vol | 348.265 |
| Dense | 0.899 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.46 |
| Synth | 1.924 |
| Fsp3 | 0.136 |
| Mce-18 | 20 |
| Natural product-likeness | -0.994 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |