| General Information | |
|---|---|
| ZINC ID | ZINC000095553878 |
| Molecular Weight (Da) | 385 |
| SMILES | Cc1cc(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cn1CC1CCOCC1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.511 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 2.833 |
| Activity (Ki) in nM | 23.988 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.72607672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.75 |
| Xlogp3 | 3.41 |
| Wlogp | 3.28 |
| Mlogp | 2.32 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.29 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 2.42E-02 |
| Esol solubility (mol/l) | 6.30E-05 |
| Esol class | Moderately |
| Ali log s | -4.36 |
| Ali solubility (mg/ml) | 1.69E-02 |
| Ali solubility (mol/l) | 4.40E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.8 |
| Silicos-it solubility (mg/ml) | 6.12E-03 |
| Silicos-it solubility (mol/l) | 1.59E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 | 5.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.736 |
| Logd | 2.47 |
| Logp | 2.908 |
| F (20%) | 0.004 |
| F (30%) | 0.033 |
| Mdck | 4.02E-05 |
| Ppb | 0.6553 |
| Vdss | 0.747 |
| Fu | 0.2819 |
| Cyp1a2-inh | 0.04 |
| Cyp1a2-sub | 0.174 |
| Cyp2c19-inh | 0.753 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.229 |
| T12 | 0.038 |
| H-ht | 0.656 |
| Dili | 0.057 |
| Roa | 0.013 |
| Fdamdd | 0.705 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.057 |
| Bcf | 1.387 |
| Igc50 | 3.249 |
| Lc50 | 4.29 |
| Lc50dm | 5.912 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.227 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.459 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.881 |
| Sr-mmp | 0.236 |
| Sr-p53 | 0.195 |
| Vol | 401.4 |
| Dense | 0.957 |
| Flex | 26 |
| Nstereo | 0.192 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.867 |
| Fsp3 | 3.97 |
| Mce-18 | 0.739 |
| Natural product-likeness | 74.25 |
| Alarm nmr | -0.801 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |