| General Information | |
|---|---|
| ZINC ID | ZINC000006343982 |
| Molecular Weight (Da) | 390 |
| SMILES | O=C(N/N=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccccc1 |
| Molecular Formula | C22Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.029 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.346 |
| Activity (Ki) in nM | 131.826 |
| Polar Surface Area (PSA) | 61.77 |
| 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 | 1.09826839 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 2.51 |
| Xlogp3 | 5.02 |
| Wlogp | 3.49 |
| Mlogp | 3.54 |
| Silicos-it log p | 4.36 |
| Consensus log p | 3.78 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.00106 |
| Esol solubility (mol/l) | 0.00000272 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 0.000341 |
| Ali solubility (mol/l) | 0.00000087 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.19 |
| Silicos-it solubility (mg/ml) | 0.00000251 |
| Silicos-it solubility (mol/l) | 6.43E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.898 |
| Logd | 4.143 |
| Logp | 4.895 |
| F (20%) | 0.015 |
| F (30%) | 0.098 |
| Mdck | 1.42E-05 |
| Ppb | 1.0117 |
| Vdss | 0.579 |
| Fu | 0.0079 |
| Cyp1a2-inh | 0.761 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.085 |
| Cl | 0.896 |
| T12 | 0.159 |
| H-ht | 0.361 |
| Dili | 0.924 |
| Roa | 0.074 |
| Fdamdd | 0.107 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.1 |
| Bcf | 1.321 |
| Igc50 | 4.551 |
| Lc50 | 5.673 |
| Lc50dm | 5.016 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.968 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.798 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.207 |
| Sr-are | 0.778 |
| Sr-atad5 | 0.586 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.797 |
| Sr-p53 | 0.029 |
| Vol | 388.987 |
| Dense | 1 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.437 |
| Synth | 2.411 |
| Fsp3 | 0.045 |
| Mce-18 | 21 |
| Natural product-likeness | -1.073 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |