| General Information | |
|---|---|
| ZINC ID | ZINC000028903010 |
| Molecular Weight (Da) | 493 |
| SMILES | CC(C)(C)C(=O)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 |
| Molecular Formula | C27Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.915 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.82 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 60.23 |
| 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 | 0.924 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.29 |
| Xlogp3 | 6.24 |
| Wlogp | 5.53 |
| Mlogp | 4.02 |
| Silicos-it log p | 6.11 |
| Consensus log p | 5.24 |
| Esol log s | -6.89 |
| Esol solubility (mg/ml) | 0.0000632 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000252 |
| Ali solubility (mol/l) | 5.11E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.15 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 7.13E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.012 |
| Logd | 4.548 |
| Logp | 6.337 |
| F (20%) | 0.004 |
| F (30%) | 0.008 |
| Mdck | 1.29E-05 |
| Ppb | 0.9978 |
| Vdss | 0.488 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.372 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.132 |
| Cl | 5.942 |
| T12 | 0.032 |
| H-ht | 0.976 |
| Dili | 0.925 |
| Roa | 0.91 |
| Fdamdd | 0.196 |
| Skinsen | 0.024 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.098 |
| Bcf | 3.486 |
| Igc50 | 5.017 |
| Lc50 | 6.746 |
| Lc50dm | 6.108 |
| Nr-ar | 0.167 |
| Nr-ar-lbd | 0.239 |
| Nr-ahr | 0.735 |
| Nr-aromatase | 0.789 |
| Nr-er | 0.663 |
| Nr-er-lbd | 0.634 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.884 |
| Sr-atad5 | 0.256 |
| Sr-hse | 0.484 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.953 |
| Vol | 492.884 |
| Dense | 0.999 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.43 |
| Synth | 2.477 |
| Fsp3 | 0.296 |
| Mce-18 | 57.943 |
| Natural product-likeness | -1.515 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |