| General Information | |
|---|---|
| ZINC ID | ZINC000045373368 |
| Molecular Weight (Da) | 364 |
| SMILES | CCc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1 |
| Molecular Formula | C23N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.757 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.307 |
| Activity (Ki) in nM | 4168.69 |
| 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 | 0.91794979 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.16 |
| Xlogp3 | 5.19 |
| Wlogp | 4.44 |
| Mlogp | 3.7 |
| Silicos-it log p | 4.14 |
| Consensus log p | 4.33 |
| Esol log s | -5.33 |
| Esol solubility (mg/ml) | 0.00168 |
| Esol solubility (mol/l) | 0.00000463 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 0.000435 |
| Ali solubility (mol/l) | 0.0000012 |
| Ali class | Moderately |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000274 |
| Silicos-it solubility (mol/l) | 0.00000075 |
| 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 | 5.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.013 |
| Logd | 4.531 |
| Logp | 4.431 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 76.52% |
| Vdss | 1.076 |
| Fu | 3.35% |
| Cyp1a2-inh | 0.128 |
| Cyp1a2-sub | 0.435 |
| Cyp2c19-inh | 0.828 |
| Cyp2c19-sub | 0.162 |
| Cl | 2.789 |
| T12 | 0.127 |
| H-ht | 0.609 |
| Dili | 0.037 |
| Roa | 0.053 |
| Fdamdd | 0.682 |
| Skinsen | 0.11 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.876 |
| Bcf | 1.913 |
| Igc50 | 3.8 |
| Lc50 | 4.606 |
| Lc50dm | 6.194 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.172 |
| Nr-aromatase | 0.015 |
| Nr-er | 0.18 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.465 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.743 |
| Sr-mmp | 0.521 |
| Sr-p53 | 0.7 |
| Vol | 389.544 |
| Dense | 0.932 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.873 |
| Synth | 3.659 |
| Fsp3 | 0.565 |
| Mce-18 | 69 |
| Natural product-likeness | -1.187 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |