| General Information | |
|---|---|
| ZINC ID | ZINC000040972952 |
| Molecular Weight (Da) | 437 |
| SMILES | CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccncc3)n2)CC1 |
| Molecular Formula | C23Cl1N6O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.636 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 2.456 |
| Activity (Ki) in nM | 9.7724 |
| Polar Surface Area (PSA) | 97.03 |
| 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 | 0.874 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.19 |
| Xlogp3 | 2.35 |
| Wlogp | 2.91 |
| Mlogp | 1.2 |
| Silicos-it log p | 3.42 |
| Consensus log p | 2.62 |
| Esol log s | -4.06 |
| Esol solubility (mg/ml) | 0.0378 |
| Esol solubility (mol/l) | 0.0000865 |
| Esol class | Moderately |
| Ali log s | -4.03 |
| Ali solubility (mg/ml) | 0.041 |
| Ali solubility (mol/l) | 0.0000939 |
| Ali class | Moderately |
| Silicos-it logsw | -7.96 |
| Silicos-it solubility (mg/ml) | 0.00000474 |
| Silicos-it solubility (mol/l) | 1.08E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.955 |
| Logd | 2.893 |
| Logp | 3.091 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 84.69% |
| Vdss | 1.688 |
| Fu | 14.21% |
| Cyp1a2-inh | 0.934 |
| Cyp1a2-sub | 0.735 |
| Cyp2c19-inh | 0.811 |
| Cyp2c19-sub | 0.125 |
| Cl | 8.461 |
| T12 | 0.091 |
| H-ht | 0.915 |
| Dili | 0.966 |
| Roa | 0.528 |
| Fdamdd | 0.504 |
| Skinsen | 0.873 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.981 |
| Bcf | 1.424 |
| Igc50 | 3.122 |
| Lc50 | 4.437 |
| Lc50dm | 5.251 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.556 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.114 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.424 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.392 |
| Sr-p53 | 0.801 |
| Vol | 435.756 |
| Dense | 1.001 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.615 |
| Synth | 2.737 |
| Fsp3 | 0.304 |
| Mce-18 | 53.667 |
| Natural product-likeness | -0.931 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |