| General Information | |
|---|---|
| ZINC ID | ZINC000028337230 |
| Molecular Weight (Da) | 430 |
| SMILES | CCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1C |
| Molecular Formula | C23Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.143 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 6.819 |
| Activity (Ki) in nM | 537.032 |
| 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 | 1.09395623 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.84 |
| Xlogp3 | 6.54 |
| Wlogp | 6.37 |
| Mlogp | 4.16 |
| Silicos-it log p | 6.35 |
| Consensus log p | 5.65 |
| Esol log s | -6.47 |
| Esol solubility (mg/ml) | 0.000146 |
| Esol solubility (mol/l) | 0.00000034 |
| Esol class | Poorly sol |
| Ali log s | -7.32 |
| Ali solubility (mg/ml) | 0.0000205 |
| Ali solubility (mol/l) | 4.75E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.37 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 4.28E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.28 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.391 |
| Logd | 4.998 |
| Logp | 6.681 |
| F (20%) | 0.006 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 99.34% |
| Vdss | 2.092 |
| Fu | 0.65% |
| Cyp1a2-inh | 0.813 |
| Cyp1a2-sub | 0.288 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.062 |
| Cl | 6.837 |
| T12 | 0.041 |
| H-ht | 0.397 |
| Dili | 0.944 |
| Roa | 0.121 |
| Fdamdd | 0.249 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.065 |
| Respiratory | 0.129 |
| Bcf | 2.989 |
| Igc50 | 5.201 |
| Lc50 | 6.373 |
| Lc50dm | 6.043 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.412 |
| Nr-aromatase | 0.716 |
| Nr-er | 0.526 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.414 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.836 |
| Sr-p53 | 0.881 |
| Vol | 429.169 |
| Dense | 1 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.422 |
| Synth | 2.238 |
| Fsp3 | 0.304 |
| Mce-18 | 18 |
| Natural product-likeness | -0.766 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |