| General Information | |
|---|---|
| ZINC ID | ZINC000028903044 |
| Molecular Weight (Da) | 407 |
| SMILES | CC(C)(O)C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N |
| Molecular Formula | C23Cl2N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.627 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.349 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 56.91 |
| 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 | 0.918 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.64 |
| Xlogp3 | 5.25 |
| Wlogp | 5.8 |
| Mlogp | 3.82 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.02 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.000392 |
| Esol solubility (mol/l) | 0.00000096 |
| Esol class | Poorly sol |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.00026 |
| Ali solubility (mol/l) | 0.00000063 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.62 |
| Silicos-it solubility (mg/ml) | 0.00000097 |
| Silicos-it solubility (mol/l) | 2.38E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.51 |
| Logd | 3.774 |
| Logp | 5.368 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.08E-05 |
| Ppb | 1.0068 |
| Vdss | 0.875 |
| Fu | 0.0039 |
| Cyp1a2-inh | 0.877 |
| Cyp1a2-sub | 0.347 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.067 |
| Cl | 7.852 |
| T12 | 0.048 |
| H-ht | 0.968 |
| Dili | 0.966 |
| Roa | 0.073 |
| Fdamdd | 0.829 |
| Skinsen | 0.037 |
| Ec | 0.004 |
| Ei | 0.675 |
| Respiratory | 0.039 |
| Bcf | 3.664 |
| Igc50 | 5.254 |
| Lc50 | 7.371 |
| Lc50dm | 6.289 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.834 |
| Nr-ahr | 0.862 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.719 |
| Nr-er-lbd | 0.873 |
| Nr-ppar-gamma | 0.974 |
| Sr-are | 0.951 |
| Sr-atad5 | 0.563 |
| Sr-hse | 0.927 |
| Sr-mmp | 0.972 |
| Sr-p53 | 0.989 |
| Vol | 407.627 |
| Dense | 0.996 |
| Flex | 0.1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.553 |
| Synth | 2.637 |
| Fsp3 | 0.13 |
| Mce-18 | 20 |
| Natural product-likeness | -1.01 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |