| General Information | |
|---|---|
| ZINC ID | ZINC000040424502 |
| Molecular Weight (Da) | 365 |
| SMILES | CCCCCN1C(=O)/C(=NNC(=O)c2ccccc2)c2ccc(OC)cc21 |
| Molecular Formula | C21N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.549 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 3.866 |
| Activity (Ki) in nM | 5.754 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01054346 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.96 |
| Xlogp3 | 4.66 |
| Wlogp | 2.99 |
| Mlogp | 2.51 |
| Silicos-it log p | 3.89 |
| Consensus log p | 3.4 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 0.00525 |
| Esol solubility (mol/l) | 0.0000144 |
| Esol class | Moderately |
| Ali log s | -5.88 |
| Ali solubility (mg/ml) | 0.000484 |
| Ali solubility (mol/l) | 0.00000132 |
| Ali class | Moderately |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 0.0000569 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.661 |
| Logd | 4.095 |
| Logp | 4.824 |
| F (20%) | 0.013 |
| F (30%) | 0.694 |
| Mdck | 2.07E-05 |
| Ppb | 1.0007 |
| Vdss | 0.786 |
| Fu | 0.0147 |
| Cyp1a2-inh | 0.798 |
| Cyp1a2-sub | 0.834 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.472 |
| Cl | 1.412 |
| T12 | 0.175 |
| H-ht | 0.298 |
| Dili | 0.761 |
| Roa | 0.053 |
| Fdamdd | 0.708 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.828 |
| Bcf | 1.095 |
| Igc50 | 4.58 |
| Lc50 | 5.601 |
| Lc50dm | 4.704 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.979 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.788 |
| Nr-er-lbd | 0.183 |
| Nr-ppar-gamma | 0.13 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.871 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.708 |
| Sr-p53 | 0.182 |
| Vol | 381.736 |
| Dense | 0.957 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.445 |
| Synth | 2.544 |
| Fsp3 | 0.286 |
| Mce-18 | 17 |
| Natural product-likeness | -0.755 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |