| General Information | |
|---|---|
| ZINC ID | ZINC000028962237 |
| Molecular Weight (Da) | 392 |
| SMILES | O=c1c2cn(Cc3ccccc3)c3cc(Cl)ccc3c-2nn1C1CCCCC1 |
| Molecular Formula | C23Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.431 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 5.83 |
| Activity (Ki) in nM | 1621.81 |
| Polar Surface Area (PSA) | 39.82 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.28562021 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 4 |
| Xlogp3 | 5.34 |
| Wlogp | 5.56 |
| Mlogp | 4.88 |
| Silicos-it log p | 4.65 |
| Consensus log p | 4.89 |
| Esol log s | -5.94 |
| Esol solubility (mg/ml) | 0.000452 |
| Esol solubility (mol/l) | 0.00000115 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.000462 |
| Ali solubility (mol/l) | 0.00000118 |
| Ali class | Moderately |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 0.0000166 |
| Silicos-it solubility (mol/l) | 4.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.408 |
| Logd | 4.449 |
| Logp | 5.625 |
| F (20%) | 0.02 |
| F (30%) | 0.003 |
| Mdck | 1.23E-05 |
| Ppb | 0.9828 |
| Vdss | 1.931 |
| Fu | 0.0114 |
| Cyp1a2-inh | 0.634 |
| Cyp1a2-sub | 0.434 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.067 |
| Cl | 8.883 |
| T12 | 0.016 |
| H-ht | 0.334 |
| Dili | 0.859 |
| Roa | 0.178 |
| Fdamdd | 0.856 |
| Skinsen | 0.146 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.64 |
| Bcf | 2.821 |
| Igc50 | 5.075 |
| Lc50 | 6.224 |
| Lc50dm | 5.732 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.713 |
| Nr-aromatase | 0.856 |
| Nr-er | 0.544 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.097 |
| Sr-are | 0.856 |
| Sr-atad5 | 0.283 |
| Sr-hse | 0.541 |
| Sr-mmp | 0.786 |
| Sr-p53 | 0.873 |
| Vol | 396.845 |
| Dense | 0.986 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.462 |
| Synth | 2.358 |
| Fsp3 | 0.304 |
| Mce-18 | 60 |
| Natural product-likeness | -1.239 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |