| General Information | |
|---|---|
| ZINC ID | ZINC000028902995 |
| Molecular Weight (Da) | 477 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1nnc2ccccc21 |
| Molecular Formula | C24Cl3N5 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.264 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 7.901 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 67.39 |
| 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 | 1.003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0 |
| Ilogp | 3.79 |
| Xlogp3 | 6.93 |
| Wlogp | 6.98 |
| Mlogp | 5.37 |
| Silicos-it log p | 6.32 |
| Consensus log p | 5.88 |
| Esol log s | -7.59 |
| Esol solubility (mg/ml) | 0.0000123 |
| Esol solubility (mol/l) | 2.58E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.16 |
| Ali solubility (mg/ml) | 0.00000332 |
| Ali solubility (mol/l) | 6.96E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.67 |
| Silicos-it solubility (mg/ml) | 1.01E-08 |
| Silicos-it solubility (mol/l) | 2.12E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.29 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.845 |
| Logd | 4.496 |
| Logp | 6.753 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 1.20E-05 |
| Ppb | 1.0085 |
| Vdss | 0.556 |
| Fu | 0.0162 |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.184 |
| Cyp2c19-inh | 0.86 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.367 |
| T12 | 0.035 |
| H-ht | 0.888 |
| Dili | 0.976 |
| Roa | 0.794 |
| Fdamdd | 0.811 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.35 |
| Respiratory | 0.079 |
| Bcf | 4.063 |
| Igc50 | 5.495 |
| Lc50 | 7.533 |
| Lc50dm | 6.312 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.769 |
| Nr-ahr | 0.57 |
| Nr-aromatase | 0.869 |
| Nr-er | 0.725 |
| Nr-er-lbd | 0.858 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.94 |
| Sr-atad5 | 0.434 |
| Sr-hse | 0.202 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.952 |
| Vol | 441.948 |
| Dense | 1.075 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.282 |
| Synth | 2.492 |
| Fsp3 | 0 |
| Mce-18 | 27 |
| Natural product-likeness | -1.595 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |