| General Information | |
|---|---|
| ZINC ID | ZINC000045257107 |
| Molecular Weight (Da) | 383 |
| SMILES | Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCCCC3)c12 |
| Molecular Formula | C21Cl1N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.041 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.487 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 61.02 |
| 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 | 1.07431244 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.75 |
| Xlogp3 | 4.51 |
| Wlogp | 4.9 |
| Mlogp | 3 |
| Silicos-it log p | 4.53 |
| Consensus log p | 3.94 |
| Esol log s | -5.2 |
| Esol solubility (mg/ml) | 2.40E-03 |
| Esol solubility (mol/l) | 6.28E-06 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 1.18E-03 |
| Ali solubility (mol/l) | 3.07E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 1.63E-05 |
| Silicos-it solubility (mol/l) | 4.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| 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 | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.356 |
| Logd | 4.064 |
| Logp | 5.163 |
| F (20%) | 0.135 |
| F (30%) | 0.019 |
| Mdck | 8.05E-06 |
| Ppb | 0.9879 |
| Vdss | 1.446 |
| Fu | 0.0231 |
| Cyp1a2-inh | 0.855 |
| Cyp1a2-sub | 0.745 |
| Cyp2c19-inh | 0.964 |
| Cyp2c19-sub | 0.056 |
| Cl | 4.21 |
| T12 | 0.404 |
| H-ht | 0.957 |
| Dili | 0.913 |
| Roa | 0.789 |
| Fdamdd | 0.915 |
| Skinsen | 0.925 |
| Ec | 0.004 |
| Ei | 0.064 |
| Respiratory | 0.936 |
| Bcf | 0.986 |
| Igc50 | 4.55 |
| Lc50 | 5.852 |
| Lc50dm | 5.744 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.98 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.103 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.297 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.749 |
| Sr-mmp | 0.805 |
| Sr-p53 | 0.646 |
| Vol | 384.443 |
| Dense | 0.994 |
| Flex | 25 |
| Nstereo | 0.12 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.662 |
| Fsp3 | 2.885 |
| Mce-18 | 0.333 |
| Natural product-likeness | 51 |
| Alarm nmr | -1.058 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |