| General Information | |
|---|---|
| ZINC ID | ZINC000028119400 |
| Molecular Weight (Da) | 342 |
| SMILES | CCCn1c(C)c(C(=O)c2cc(N)cc3ccccc23)c2ccccc21 |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.82 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.823 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 48.02 |
| 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 | 1.16228079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.17 |
| Ilogp | 2.98 |
| Xlogp3 | 5.14 |
| Wlogp | 5.33 |
| Mlogp | 3.36 |
| Silicos-it log p | 5.01 |
| Consensus log p | 4.37 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 1.14E-03 |
| Esol solubility (mol/l) | 3.33E-06 |
| Esol class | Moderately |
| Ali log s | -5.89 |
| Ali solubility (mg/ml) | 4.38E-04 |
| Ali solubility (mol/l) | 1.28E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 5.55E-06 |
| Silicos-it solubility (mol/l) | 1.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.862 |
| Logd | 4.008 |
| Logp | 5.235 |
| F (20%) | 0.329 |
| F (30%) | 0.998 |
| Mdck | 1.49E-05 |
| Ppb | 0.9834 |
| Vdss | 0.868 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.935 |
| Cyp1a2-sub | 0.681 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.109 |
| Cl | 6.649 |
| T12 | 0.015 |
| H-ht | 0.188 |
| Dili | 0.935 |
| Roa | 0.08 |
| Fdamdd | 0.94 |
| Skinsen | 0.278 |
| Ec | 0.003 |
| Ei | 0.937 |
| Respiratory | 0.331 |
| Bcf | 2.123 |
| Igc50 | 5.149 |
| Lc50 | 5.989 |
| Lc50dm | 6.748 |
| Nr-ar | 0.053 |
| Nr-ar-lbd | 0.079 |
| Nr-ahr | 0.985 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.833 |
| Nr-er-lbd | 0.743 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.895 |
| Sr-atad5 | 0.828 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.858 |
| Vol | 376.557 |
| Dense | 0.909 |
| Flex | 22 |
| Nstereo | 0.182 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 9 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.403 |
| Fsp3 | 2.208 |
| Mce-18 | 0.174 |
| Natural product-likeness | 22 |
| Alarm nmr | -0.69 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |