| General Information | |
|---|---|
| ZINC ID | ZINC000038214866 |
| Molecular Weight (Da) | 364 |
| SMILES | CCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1 |
| Molecular Formula | C23N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.812 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.307 |
| Activity (Ki) in nM | 0.251 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.90598154 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 3.99 |
| Xlogp3 | 5.19 |
| Wlogp | 4.44 |
| Mlogp | 3.7 |
| Silicos-it log p | 4.14 |
| Consensus log p | 4.29 |
| Esol log s | -5.33 |
| Esol solubility (mg/ml) | 1.68E-03 |
| Esol solubility (mol/l) | 4.63E-06 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 4.35E-04 |
| Ali solubility (mol/l) | 1.20E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 2.74E-04 |
| Silicos-it solubility (mol/l) | 7.53E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.933 |
| Logd | 4.404 |
| Logp | 4.418 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 4.87E-05 |
| Ppb | 0.7267 |
| Vdss | 1.101 |
| Fu | 0.0493 |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.268 |
| Cyp2c19-inh | 0.821 |
| Cyp2c19-sub | 0.116 |
| Cl | 3.194 |
| T12 | 0.118 |
| H-ht | 0.732 |
| Dili | 0.056 |
| Roa | 0.098 |
| Fdamdd | 0.809 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.825 |
| Bcf | 1.549 |
| Igc50 | 3.817 |
| Lc50 | 4.648 |
| Lc50dm | 5.709 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.154 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.172 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.427 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.649 |
| Sr-mmp | 0.436 |
| Sr-p53 | 0.546 |
| Vol | 389.544 |
| Dense | 0.932 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.873 |
| Fsp3 | 3.737 |
| Mce-18 | 0.565 |
| Natural product-likeness | 69 |
| Alarm nmr | -1.152 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |