| General Information | |
|---|---|
| ZINC ID | ZINC000103268355 |
| Molecular Weight (Da) | 390 |
| SMILES | CCn1c(C(=O)NCc2cccc(Cl)c2)nc2c(-c3ccccc3)cccc21 |
| Molecular Formula | C23Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.937 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.236 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.14532423 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.96 |
| Xlogp3 | 5.1 |
| Wlogp | 5.15 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.04 |
| Consensus log p | 4.66 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 9.16E-04 |
| Esol solubility (mol/l) | 2.35E-06 |
| Esol class | Moderately |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 5.78E-04 |
| Ali solubility (mol/l) | 1.48E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 5.34E-07 |
| Silicos-it solubility (mol/l) | 1.37E-09 |
| 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 | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.624 |
| Logd | 4.444 |
| Logp | 5.636 |
| F (20%) | 0.934 |
| F (30%) | 0.546 |
| Mdck | 1.06E-05 |
| Ppb | 0.9995 |
| Vdss | 1.064 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.978 |
| Cyp1a2-sub | 0.405 |
| Cyp2c19-inh | 0.97 |
| Cyp2c19-sub | 0.058 |
| Cl | 5.35 |
| T12 | 0.088 |
| H-ht | 0.692 |
| Dili | 0.343 |
| Roa | 0.125 |
| Fdamdd | 0.892 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.259 |
| Bcf | 2.456 |
| Igc50 | 4.881 |
| Lc50 | 6.005 |
| Lc50dm | 6.243 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.877 |
| Nr-aromatase | 0.374 |
| Nr-er | 0.358 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.806 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.475 |
| Sr-mmp | 0.727 |
| Sr-p53 | 0.831 |
| Vol | 400.129 |
| Dense | 0.973 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.503 |
| Fsp3 | 2.166 |
| Mce-18 | 0.13 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.307 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |