| General Information | |
|---|---|
| ZINC ID | ZINC000095594071 |
| Molecular Weight (Da) | 403 |
| SMILES | COCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 |
| Molecular Formula | C24N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.821 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 3.089 |
| Activity (Ki) in nM | 5.8884 |
| Polar Surface Area (PSA) | 80.32 |
| 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 | 0.909 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.33 |
| Xlogp3 | 4.04 |
| Wlogp | 3.82 |
| Mlogp | 2.23 |
| Silicos-it log p | 4.26 |
| Consensus log p | 3.54 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 0.00829 |
| Esol solubility (mol/l) | 0.0000205 |
| Esol class | Moderately |
| Ali log s | -5.43 |
| Ali solubility (mg/ml) | 0.0015 |
| Ali solubility (mol/l) | 0.00000371 |
| Ali class | Moderately |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 0.0000045 |
| Silicos-it solubility (mol/l) | 1.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| 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 | 3 |
| Synthetic accessibility | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.675 |
| Logd | 3.383 |
| Logp | 4.455 |
| F (20%) | 0.011 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 95.38% |
| Vdss | 1.29 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.687 |
| Cyp1a2-sub | 0.467 |
| Cyp2c19-inh | 0.717 |
| Cyp2c19-sub | 0.185 |
| Cl | 2.232 |
| T12 | 0.102 |
| H-ht | 0.943 |
| Dili | 0.934 |
| Roa | 0.84 |
| Fdamdd | 0.336 |
| Skinsen | 0.371 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.611 |
| Bcf | 1.185 |
| Igc50 | 4.205 |
| Lc50 | 4.751 |
| Lc50dm | 5.632 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.198 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.591 |
| Sr-are | 0.85 |
| Sr-atad5 | 0.068 |
| Sr-hse | 0.722 |
| Sr-mmp | 0.847 |
| Sr-p53 | 0.836 |
| Vol | 422.431 |
| Dense | 0.954 |
| Flex | 0.391 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.621 |
| Synth | 2.264 |
| Fsp3 | 0.292 |
| Mce-18 | 47.419 |
| Natural product-likeness | -0.964 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |