| General Information | |
|---|---|
| ZINC ID | ZINC000095604994 |
| Molecular Weight (Da) | 346 |
| SMILES | O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 |
| Molecular Formula | C21N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.501 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.202 |
| Activity (Ki) in nM | 4570.88 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.96876668 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.6 |
| Xlogp3 | 4.24 |
| Wlogp | 3.29 |
| Mlogp | 3.43 |
| Silicos-it log p | 2.65 |
| Consensus log p | 3.44 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.00533 |
| Esol solubility (mol/l) | 0.0000154 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00343 |
| Ali solubility (mol/l) | 0.0000099 |
| Ali class | Moderately |
| Silicos-it logsw | -6.13 |
| Silicos-it solubility (mg/ml) | 0.000256 |
| Silicos-it solubility (mol/l) | 0.00000074 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.716 |
| Logd | 3.81 |
| Logp | 3.689 |
| F (20%) | 0.029 |
| F (30%) | 0.115 |
| Mdck | - |
| Ppb | 95.49% |
| Vdss | 0.602 |
| Fu | 5.08% |
| Cyp1a2-inh | 0.329 |
| Cyp1a2-sub | 0.122 |
| Cyp2c19-inh | 0.715 |
| Cyp2c19-sub | 0.76 |
| Cl | 8.018 |
| T12 | 0.069 |
| H-ht | 0.47 |
| Dili | 0.942 |
| Roa | 0.703 |
| Fdamdd | 0.14 |
| Skinsen | 0.172 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.951 |
| Bcf | 0.595 |
| Igc50 | 4.254 |
| Lc50 | 4.941 |
| Lc50dm | 5.147 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.939 |
| Nr-aromatase | 0.852 |
| Nr-er | 0.894 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.202 |
| Sr-are | 0.846 |
| Sr-atad5 | 0.686 |
| Sr-hse | 0.043 |
| Sr-mmp | 0.741 |
| Sr-p53 | 0.772 |
| Vol | 366.595 |
| Dense | 0.944 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.784 |
| Synth | 2.142 |
| Fsp3 | 0.238 |
| Mce-18 | 45.308 |
| Natural product-likeness | -1.348 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |