| General Information | |
|---|---|
| ZINC ID | ZINC000043122083 |
| Molecular Weight (Da) | 381 |
| SMILES | CN(Cc1ccccc1)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C23N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.428 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 4.968 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 41.37 |
| 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 | 0.94099366 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.72 |
| Xlogp3 | 3.31 |
| Wlogp | 3.45 |
| Mlogp | 3.15 |
| Silicos-it log p | 3.4 |
| Consensus log p | 3.41 |
| Esol log s | -4.11 |
| Esol solubility (mg/ml) | 2.93E-02 |
| Esol solubility (mol/l) | 7.70E-05 |
| Esol class | Moderately |
| Ali log s | -3.85 |
| Ali solubility (mg/ml) | 5.32E-02 |
| Ali solubility (mol/l) | 1.40E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.32 |
| Silicos-it solubility (mg/ml) | 1.81E-03 |
| Silicos-it solubility (mol/l) | 4.75E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.27 |
| 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 | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.747 |
| Logd | 3.686 |
| Logp | 3.983 |
| F (20%) | 0.011 |
| F (30%) | 0.99 |
| Mdck | 1.71E-05 |
| Ppb | 0.8881 |
| Vdss | 1.422 |
| Fu | 0.0731 |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.916 |
| Cl | 5.169 |
| T12 | 0.606 |
| H-ht | 0.551 |
| Dili | 0.161 |
| Roa | 0.331 |
| Fdamdd | 0.924 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.934 |
| Bcf | 1.372 |
| Igc50 | 2.651 |
| Lc50 | 3.952 |
| Lc50dm | 3.286 |
| Nr-ar | 0.522 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.128 |
| Nr-er | 0.182 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.178 |
| Sr-are | 0.33 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.556 |
| Sr-mmp | 0.104 |
| Sr-p53 | 0.008 |
| Vol | 409.097 |
| Dense | 0.93 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.798 |
| Fsp3 | 2.695 |
| Mce-18 | 0.565 |
| Natural product-likeness | 56 |
| Alarm nmr | -1.373 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |