| General Information | |
|---|---|
| ZINC ID | ZINC000103262292 |
| Molecular Weight (Da) | 425 |
| SMILES | Cc1ccc(Cn2c(-c3ccc(Cl)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1 |
| Molecular Formula | C23Cl1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.183 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.641 |
| Activity (Ki) in nM | 1949.845 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 1.12196159 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.83 |
| Xlogp3 | 5.12 |
| Wlogp | 4.61 |
| Mlogp | 4.26 |
| Silicos-it log p | 3.83 |
| Consensus log p | 4.33 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 8.03E-04 |
| Esol solubility (mol/l) | 1.89E-06 |
| Esol class | Moderately |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 2.07E-04 |
| Ali solubility (mol/l) | 4.88E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 5.37E-05 |
| Silicos-it solubility (mol/l) | 1.26E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| Lipinski number of violations | 1 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.69 |
| Logd | 4.443 |
| Logp | 5.844 |
| F (20%) | 0.006 |
| F (30%) | 0.01 |
| Mdck | 2.21E-05 |
| Ppb | 0.9733 |
| Vdss | 0.51 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.222 |
| Cyp1a2-sub | 0.597 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.164 |
| Cl | 7.519 |
| T12 | 0.118 |
| H-ht | 0.477 |
| Dili | 0.963 |
| Roa | 0.024 |
| Fdamdd | 0.084 |
| Skinsen | 0.225 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.073 |
| Bcf | 0.782 |
| Igc50 | 4.408 |
| Lc50 | 5.207 |
| Lc50dm | 4.444 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.346 |
| Nr-aromatase | 0.728 |
| Nr-er | 0.808 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.81 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.149 |
| Sr-mmp | 0.777 |
| Sr-p53 | 0.734 |
| Vol | 425.189 |
| Dense | 0.998 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.664 |
| Fsp3 | 2.33 |
| Mce-18 | 0.348 |
| Natural product-likeness | 52.516 |
| Alarm nmr | -1.294 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |