| General Information | |
|---|---|
| ZINC ID | ZINC000095576284 |
| Molecular Weight (Da) | 384 |
| SMILES | O=C(Cc1ccccc1)NC(/C=C/c1ccccc1)NC(=O)Cc1ccccc1 |
| Molecular Formula | C25N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.869 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 4.215 |
| Activity (Ki) in nM | 5623.413 |
| Polar Surface Area (PSA) | 58.2 |
| 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 | 0.79123902 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.5 |
| Xlogp3 | 4.31 |
| Wlogp | 3.63 |
| Mlogp | 3.97 |
| Silicos-it log p | 4.81 |
| Consensus log p | 4.05 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 7.02E-03 |
| Esol solubility (mol/l) | 1.83E-05 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 2.18E-03 |
| Ali solubility (mol/l) | 5.68E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.31 |
| Silicos-it solubility (mg/ml) | 1.87E-06 |
| Silicos-it solubility (mol/l) | 4.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.036 |
| Logd | 3.826 |
| Logp | 3.086 |
| F (20%) | 0.998 |
| F (30%) | 0.029 |
| Mdck | 0.00014663 |
| Ppb | 0.9871 |
| Vdss | 0.657 |
| Fu | 0.0189 |
| Cyp1a2-inh | 0.168 |
| Cyp1a2-sub | 0.05 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.292 |
| Cl | 8.86 |
| T12 | 0.82 |
| H-ht | 0.411 |
| Dili | 0.965 |
| Roa | 0.003 |
| Fdamdd | 0.007 |
| Skinsen | 0.681 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.01 |
| Bcf | 0.655 |
| Igc50 | 3.595 |
| Lc50 | 5.003 |
| Lc50dm | 4.886 |
| Nr-ar | 0.262 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.578 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.347 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.269 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.363 |
| Sr-p53 | 0.008 |
| Vol | 423.223 |
| Dense | 0.908 |
| Flex | 21 |
| Nstereo | 0.476 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.581 |
| Fsp3 | 2.25 |
| Mce-18 | 0.12 |
| Natural product-likeness | 15 |
| Alarm nmr | -0.181 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |