| General Information | |
|---|---|
| ZINC ID | ZINC000045257909 |
| Molecular Weight (Da) | 451 |
| SMILES | Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)on1 |
| Molecular Formula | C25Cl1N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.127 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.224 |
| Activity (Ki) in nM | 3890.451 |
| Polar Surface Area (PSA) | 90.95 |
| 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 | 0.947 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.48 |
| Xlogp3 | 5.51 |
| Wlogp | 5.04 |
| Mlogp | 3.19 |
| Silicos-it log p | 5.38 |
| Consensus log p | 4.52 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000559 |
| Esol solubility (mol/l) | 0.00000124 |
| Esol class | Moderately |
| Ali log s | -7.18 |
| Ali solubility (mg/ml) | 0.0000299 |
| Ali solubility (mol/l) | 6.62E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.00000045 |
| Silicos-it solubility (mol/l) | 0 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.97 |
| Logd | 3.922 |
| Logp | 4.992 |
| F (20%) | 0.002 |
| F (30%) | 0 |
| Mdck | 1.42E-05 |
| Ppb | 0.9867 |
| Vdss | 0.701 |
| Fu | 0.0101 |
| Cyp1a2-inh | 0.746 |
| Cyp1a2-sub | 0.817 |
| Cyp2c19-inh | 0.962 |
| Cyp2c19-sub | 0.577 |
| Cl | 3.924 |
| T12 | 0.079 |
| H-ht | 0.929 |
| Dili | 0.921 |
| Roa | 0.165 |
| Fdamdd | 0.895 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.944 |
| Bcf | 1.432 |
| Igc50 | 4.117 |
| Lc50 | 5.422 |
| Lc50dm | 5.385 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.721 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.061 |
| Sr-are | 0.454 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.388 |
| Sr-p53 | 0.009 |
| Vol | 463.064 |
| Dense | 0.972 |
| Flex | 0.4 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.548 |
| Synth | 3.975 |
| Fsp3 | 0.32 |
| Mce-18 | 42 |
| Natural product-likeness | -0.741 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |