| General Information | |
|---|---|
| ZINC ID | ZINC000040891549 |
| Molecular Weight (Da) | 473 |
| SMILES | CN(C)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1 |
| Molecular Formula | C26Cl1N6O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.915 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.782 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 79.7 |
| 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 | 1.085 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.74 |
| Xlogp3 | 5.23 |
| Wlogp | 5.32 |
| Mlogp | 4.33 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.74 |
| Esol log s | -6.35 |
| Esol solubility (mg/ml) | 0.000213 |
| Esol solubility (mol/l) | 0.00000044 |
| Esol class | Poorly sol |
| Ali log s | -6.64 |
| Ali solubility (mg/ml) | 0.000108 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.37 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 4.23E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| Lipinski number of violations | 1 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.778 |
| Logd | 4.559 |
| Logp | 5.997 |
| F (20%) | 0.051 |
| F (30%) | 0.017 |
| Mdck | 1.61E-05 |
| Ppb | 0.9677 |
| Vdss | 0.336 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.858 |
| Cyp1a2-sub | 0.822 |
| Cyp2c19-inh | 0.909 |
| Cyp2c19-sub | 0.063 |
| Cl | 4.956 |
| T12 | 0.268 |
| H-ht | 0.829 |
| Dili | 0.968 |
| Roa | 0.014 |
| Fdamdd | 0.609 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.721 |
| Bcf | 3.188 |
| Igc50 | 4.822 |
| Lc50 | 6.423 |
| Lc50dm | 6.708 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.786 |
| Nr-ahr | 0.757 |
| Nr-aromatase | 0.926 |
| Nr-er | 0.681 |
| Nr-er-lbd | 0.932 |
| Nr-ppar-gamma | 0.968 |
| Sr-are | 0.926 |
| Sr-atad5 | 0.077 |
| Sr-hse | 0.194 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.969 |
| Vol | 473.814 |
| Dense | 0.997 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 7 |
| Surechembl | 0 |
| Nonbiodegradable | 5 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.384 |
| Synth | 2.844 |
| Fsp3 | 0.231 |
| Mce-18 | 31 |
| Natural product-likeness | -1.048 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |