| General Information | |
|---|---|
| ZINC ID | ZINC000095571688 |
| Molecular Weight (Da) | 402 |
| SMILES | CCN(CC)c1ccc(C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)cc1 |
| Molecular Formula | C25N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.376 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 4.538 |
| Activity (Ki) in nM | 691.831 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 0.65121233 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.16 |
| Xlogp3 | 4.65 |
| Wlogp | 4.07 |
| Mlogp | 3.88 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.93 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 3.64E-03 |
| Esol solubility (mol/l) | 9.06E-06 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 8.65E-04 |
| Ali solubility (mol/l) | 2.15E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 1.92E-06 |
| Silicos-it solubility (mol/l) | 4.78E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.177 |
| Logd | 3.951 |
| Logp | 3.973 |
| F (20%) | 0.252 |
| F (30%) | 0.045 |
| Mdck | 1.33E-05 |
| Ppb | 0.9876 |
| Vdss | 0.825 |
| Fu | 0.0185 |
| Cyp1a2-inh | 0.296 |
| Cyp1a2-sub | 0.098 |
| Cyp2c19-inh | 0.694 |
| Cyp2c19-sub | 0.153 |
| Cl | 5.749 |
| T12 | 0.259 |
| H-ht | 0.087 |
| Dili | 0.952 |
| Roa | 0.014 |
| Fdamdd | 0.296 |
| Skinsen | 0.316 |
| Ec | 0.003 |
| Ei | 0.089 |
| Respiratory | 0.737 |
| Bcf | 0.64 |
| Igc50 | 3.855 |
| Lc50 | 4.35 |
| Lc50dm | 5.75 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.851 |
| Nr-aromatase | 0.225 |
| Nr-er | 0.395 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.741 |
| Sr-are | 0.522 |
| Sr-atad5 | 0.352 |
| Sr-hse | 0.086 |
| Sr-mmp | 0.594 |
| Sr-p53 | 0.318 |
| Vol | 436.856 |
| Dense | 0.918 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.55 |
| Fsp3 | 2.082 |
| Mce-18 | 0.2 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.806 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |