| General Information | |
|---|---|
| ZINC ID | ZINC000040972954 |
| Molecular Weight (Da) | 471 |
| SMILES | CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccnc(Cl)c3)n2)CC1 |
| Molecular Formula | C23Cl2N6O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.502 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 3.333 |
| Activity (Ki) in nM | 0.6761 |
| 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 | 0.994 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.47 |
| Xlogp3 | 3.31 |
| Wlogp | 3.57 |
| Mlogp | 1.68 |
| Silicos-it log p | 4.06 |
| Consensus log p | 3.22 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.00639 |
| Esol solubility (mol/l) | 0.0000135 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 0.00446 |
| Ali solubility (mol/l) | 0.00000947 |
| Ali class | Moderately |
| Silicos-it logsw | -8.55 |
| Silicos-it solubility (mg/ml) | 0.00000134 |
| Silicos-it solubility (mol/l) | 2.84E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.553 |
| Logd | 3.336 |
| Logp | 3.809 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 87.76% |
| Vdss | 1.995 |
| Fu | 10.74% |
| Cyp1a2-inh | 0.865 |
| Cyp1a2-sub | 0.87 |
| Cyp2c19-inh | 0.564 |
| Cyp2c19-sub | 0.194 |
| Cl | 6.277 |
| T12 | 0.064 |
| H-ht | 0.935 |
| Dili | 0.957 |
| Roa | 0.639 |
| Fdamdd | 0.67 |
| Skinsen | 0.536 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.974 |
| Bcf | 1.689 |
| Igc50 | 3.713 |
| Lc50 | 5.113 |
| Lc50dm | 5.443 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.661 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.165 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.812 |
| Sr-atad5 | 0.294 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.381 |
| Sr-p53 | 0.86 |
| Vol | 450.967 |
| Dense | 1.043 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.529 |
| Synth | 2.856 |
| Fsp3 | 0.304 |
| Mce-18 | 56 |
| Natural product-likeness | -1.026 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |