| General Information | |
|---|---|
| ZINC ID | ZINC000028903049 |
| Molecular Weight (Da) | 434 |
| SMILES | CCC(N)(C#Cc1nc(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)cc1C#N)CC |
| Molecular Formula | C25Cl2N3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.333 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.107 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 62.7 |
| 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 | 0.899 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.2 |
| Ilogp | 4.19 |
| Xlogp3 | 6.05 |
| Wlogp | 6.54 |
| Mlogp | 4.22 |
| Silicos-it log p | 7.16 |
| Consensus log p | 5.63 |
| Esol log s | -6.52 |
| Esol solubility (mg/ml) | 0.00013 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 0.000031 |
| Ali solubility (mol/l) | 7.15E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.62 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.38E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.785 |
| Logd | 4.367 |
| Logp | 6.035 |
| F (20%) | 0.001 |
| F (30%) | 0 |
| Mdck | 1.19E-05 |
| Ppb | 1.0071 |
| Vdss | 1.211 |
| Fu | 0.0031 |
| Cyp1a2-inh | 0.821 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.077 |
| Cl | 6.832 |
| T12 | 0.026 |
| H-ht | 0.973 |
| Dili | 0.962 |
| Roa | 0.336 |
| Fdamdd | 0.908 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.105 |
| Respiratory | 0.537 |
| Bcf | 3.369 |
| Igc50 | 5.335 |
| Lc50 | 7.547 |
| Lc50dm | 6.609 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.825 |
| Nr-ahr | 0.638 |
| Nr-aromatase | 0.888 |
| Nr-er | 0.701 |
| Nr-er-lbd | 0.881 |
| Nr-ppar-gamma | 0.97 |
| Sr-are | 0.954 |
| Sr-atad5 | 0.424 |
| Sr-hse | 0.918 |
| Sr-mmp | 0.956 |
| Sr-p53 | 0.991 |
| Vol | 444.425 |
| Dense | 0.975 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 5 |
| Qed | 0.479 |
| Synth | 2.988 |
| Fsp3 | 0.2 |
| Mce-18 | 20 |
| Natural product-likeness | -0.928 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |