| General Information | |
|---|---|
| ZINC ID | ZINC000028900234 |
| Molecular Weight (Da) | 357 |
| SMILES | Cc1ccc(-c2ncc(C(=O)NCC3CC3)nc2-c2ccc(C)cc2)cc1 |
| Molecular Formula | C23N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.402 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.852 |
| Activity (Ki) in nM | 177.828 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 0.9420923 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.91 |
| Xlogp3 | 4.37 |
| Wlogp | 4.5 |
| Mlogp | 2.76 |
| Silicos-it log p | 5.45 |
| Consensus log p | 4.2 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 0.00443 |
| Esol solubility (mol/l) | 0.0000124 |
| Esol class | Moderately |
| Ali log s | -5.24 |
| Ali solubility (mg/ml) | 0.00206 |
| Ali solubility (mol/l) | 0.00000578 |
| Ali class | Moderately |
| Silicos-it logsw | -8.42 |
| Silicos-it solubility (mg/ml) | 0.00000136 |
| Silicos-it solubility (mol/l) | 3.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.38 |
| 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 | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.234 |
| Logd | 4.46 |
| Logp | 5.168 |
| F (20%) | 0.038 |
| F (30%) | 0.105 |
| Mdck | - |
| Ppb | 98.13% |
| Vdss | 2.152 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.284 |
| Cyp1a2-sub | 0.389 |
| Cyp2c19-inh | 0.693 |
| Cyp2c19-sub | 0.083 |
| Cl | 6.828 |
| T12 | 0.06 |
| H-ht | 0.925 |
| Dili | 0.969 |
| Roa | 0.415 |
| Fdamdd | 0.426 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.063 |
| Respiratory | 0.222 |
| Bcf | 2.586 |
| Igc50 | 4.738 |
| Lc50 | 5.571 |
| Lc50dm | 5.601 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.537 |
| Nr-aromatase | 0.857 |
| Nr-er | 0.404 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.344 |
| Sr-are | 0.643 |
| Sr-atad5 | 0.806 |
| Sr-hse | 0.691 |
| Sr-mmp | 0.408 |
| Sr-p53 | 0.878 |
| Vol | 387.554 |
| Dense | 0.922 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.728 |
| Synth | 2.095 |
| Fsp3 | 0.261 |
| Mce-18 | 46.345 |
| Natural product-likeness | -0.871 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |