| General Information | |
|---|---|
| ZINC ID | ZINC000040955332 |
| Molecular Weight (Da) | 490 |
| SMILES | CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(OCC)cc3)c(-c3ccc(OCC)cc3)n2)CC1 |
| Molecular Formula | C28N5O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.41 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 36 |
| LogP | 3.607 |
| Activity (Ki) in nM | 2.8184 |
| Polar Surface Area (PSA) | 102.6 |
| 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 | 0.86 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.28 |
| Xlogp3 | 3.46 |
| Wlogp | 3.66 |
| Mlogp | 1.49 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.44 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 0.0084 |
| Esol solubility (mol/l) | 0.0000172 |
| Esol class | Moderately |
| Ali log s | -5.3 |
| Ali solubility (mg/ml) | 0.00248 |
| Ali solubility (mol/l) | 0.00000506 |
| Ali class | Moderately |
| Silicos-it logsw | -8.73 |
| Silicos-it solubility (mg/ml) | 0.00000091 |
| Silicos-it solubility (mol/l) | 1.86E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 2 |
| Synthetic accessibility | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.026 |
| Logd | 3.267 |
| Logp | 4.123 |
| F (20%) | 0.002 |
| F (30%) | 0.812 |
| Mdck | - |
| Ppb | 93.54% |
| Vdss | 2.183 |
| Fu | 2.63% |
| Cyp1a2-inh | 0.244 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.499 |
| Cyp2c19-sub | 0.357 |
| Cl | 6.866 |
| T12 | 0.034 |
| H-ht | 0.926 |
| Dili | 0.924 |
| Roa | 0.722 |
| Fdamdd | 0.575 |
| Skinsen | 0.108 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.964 |
| Bcf | 1.914 |
| Igc50 | 4.174 |
| Lc50 | 5.809 |
| Lc50dm | 5.878 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.579 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.319 |
| Nr-er-lbd | 0.065 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.305 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.606 |
| Sr-p53 | 0.872 |
| Vol | 513.608 |
| Dense | 0.953 |
| Flex | 0.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.443 |
| Synth | 2.688 |
| Fsp3 | 0.393 |
| Mce-18 | 54.154 |
| Natural product-likeness | -0.707 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |