| General Information | |
|---|---|
| ZINC ID | ZINC000040395138 |
| Molecular Weight (Da) | 460 |
| SMILES | COc1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1 |
| Molecular Formula | C25Cl1N5O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.949 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 6.603 |
| Activity (Ki) in nM | 891.251 |
| Polar Surface Area (PSA) | 85.69 |
| 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 | 1.032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.7 |
| Xlogp3 | 5.08 |
| Wlogp | 5.26 |
| Mlogp | 4.13 |
| Silicos-it log p | 5.44 |
| Consensus log p | 4.72 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000298 |
| Esol solubility (mol/l) | 0.00000064 |
| Esol class | Poorly sol |
| Ali log s | -6.61 |
| Ali solubility (mg/ml) | 0.000113 |
| Ali solubility (mol/l) | 0.00000024 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.4 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 3.94E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.304 |
| Logd | 4.579 |
| Logp | 5.744 |
| F (20%) | 0.53 |
| F (30%) | 0.117 |
| Mdck | 1.56E-05 |
| Ppb | 0.982 |
| Vdss | 0.288 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.823 |
| Cyp1a2-sub | 0.903 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.981 |
| T12 | 0.243 |
| H-ht | 0.747 |
| Dili | 0.966 |
| Roa | 0.012 |
| Fdamdd | 0.808 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.153 |
| Bcf | 3.182 |
| Igc50 | 4.9 |
| Lc50 | 6.514 |
| Lc50dm | 6.673 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.465 |
| Nr-ahr | 0.625 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.623 |
| Nr-er-lbd | 0.887 |
| Nr-ppar-gamma | 0.956 |
| Sr-are | 0.913 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.096 |
| Sr-mmp | 0.915 |
| Sr-p53 | 0.927 |
| Vol | 454.312 |
| Dense | 1.011 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.397 |
| Synth | 2.732 |
| Fsp3 | 0.2 |
| Mce-18 | 30 |
| Natural product-likeness | -0.866 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |