| General Information | |
|---|---|
| ZINC ID | ZINC000096908242 |
| Molecular Weight (Da) | 358 |
| SMILES | CCCCCn1cc(C(=O)NC2CCC(C)CC2)c(=O)n2nc(C)cc12 |
| Molecular Formula | C20N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.226 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 3.589 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 0.879 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.03 |
| Xlogp3 | 4.19 |
| Wlogp | 3.3 |
| Mlogp | 3.25 |
| Silicos-it log p | 2.81 |
| Consensus log p | 3.32 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0114 |
| Esol solubility (mol/l) | 0.0000319 |
| Esol class | Moderately |
| Ali log s | -5.34 |
| Ali solubility (mg/ml) | 0.00166 |
| Ali solubility (mol/l) | 0.00000462 |
| Ali class | Moderately |
| Silicos-it logsw | -4.74 |
| Silicos-it solubility (mg/ml) | 0.00657 |
| Silicos-it solubility (mol/l) | 0.0000183 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| 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 | 2 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.619 |
| Logd | 3.654 |
| Logp | 3.786 |
| F (20%) | 0.004 |
| F (30%) | 0.016 |
| Mdck | 2.98E-05 |
| Ppb | 0.7403 |
| Vdss | 1.618 |
| Fu | 0.1522 |
| Cyp1a2-inh | 0.351 |
| Cyp1a2-sub | 0.648 |
| Cyp2c19-inh | 0.684 |
| Cyp2c19-sub | 0.643 |
| Cl | 8.944 |
| T12 | 0.29 |
| H-ht | 0.301 |
| Dili | 0.324 |
| Roa | 0.019 |
| Fdamdd | 0.739 |
| Skinsen | 0.148 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.066 |
| Bcf | 0.606 |
| Igc50 | 3.352 |
| Lc50 | 3.454 |
| Lc50dm | 4.221 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.072 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.455 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.263 |
| Sr-mmp | 0.059 |
| Sr-p53 | 0.028 |
| Vol | 377.192 |
| Dense | 0.95 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.806 |
| Synth | 2.679 |
| Fsp3 | 0.65 |
| Mce-18 | 42.545 |
| Natural product-likeness | -1.297 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |