| General Information | |
|---|---|
| ZINC ID | ZINC000040424816 |
| Molecular Weight (Da) | 379 |
| SMILES | CCCCCCN1C(=O)/C(=NNC(=O)c2ccccc2)c2ccc(OC)cc21 |
| Molecular Formula | C22N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.15 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 4.322 |
| Activity (Ki) in nM | 89.125 |
| Polar Surface Area (PSA) | 71 |
| 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 | 1.01453197 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 3 |
| Xlogp3 | 5.2 |
| Wlogp | 3.38 |
| Mlogp | 2.73 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.72 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 2.44E-03 |
| Esol solubility (mol/l) | 6.43E-06 |
| Esol class | Moderately |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 1.38E-04 |
| Ali solubility (mol/l) | 3.65E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 2.38E-05 |
| Silicos-it solubility (mol/l) | 6.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.792 |
| Logd | 4.274 |
| Logp | 5.291 |
| F (20%) | 0.029 |
| F (30%) | 0.662 |
| Mdck | 2.00E-05 |
| Ppb | 1.0027 |
| Vdss | 1.031 |
| Fu | 0.0162 |
| Cyp1a2-inh | 0.74 |
| Cyp1a2-sub | 0.79 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.426 |
| Cl | 1.502 |
| T12 | 0.152 |
| H-ht | 0.287 |
| Dili | 0.78 |
| Roa | 0.051 |
| Fdamdd | 0.74 |
| Skinsen | 0.224 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.828 |
| Bcf | 1.237 |
| Igc50 | 4.831 |
| Lc50 | 5.755 |
| Lc50dm | 4.842 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.827 |
| Nr-er-lbd | 0.187 |
| Nr-ppar-gamma | 0.199 |
| Sr-are | 0.846 |
| Sr-atad5 | 0.871 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.73 |
| Sr-p53 | 0.215 |
| Vol | 399.032 |
| Dense | 0.95 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.393 |
| Fsp3 | 2.552 |
| Mce-18 | 0.318 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.69 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |