| General Information | |
|---|---|
| ZINC ID | ZINC000045300891 |
| Molecular Weight (Da) | 385 |
| SMILES | Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1C(=O)N1CCOCC1 |
| Molecular Formula | C23N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.924 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 3.094 |
| Activity (Ki) in nM | 1202.264 |
| Polar Surface Area (PSA) | 58.64 |
| 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 | 0.75810825 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.63 |
| Xlogp3 | 3.62 |
| Wlogp | 3.03 |
| Mlogp | 2.99 |
| Silicos-it log p | 4.01 |
| Consensus log p | 3.46 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 1.79E-02 |
| Esol solubility (mol/l) | 4.64E-05 |
| Esol class | Moderately |
| Ali log s | -4.54 |
| Ali solubility (mg/ml) | 1.11E-02 |
| Ali solubility (mol/l) | 2.89E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.47 |
| Silicos-it solubility (mg/ml) | 1.30E-03 |
| Silicos-it solubility (mol/l) | 3.38E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 4.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.679 |
| Logd | 3.038 |
| Logp | 3.832 |
| F (20%) | 0.136 |
| F (30%) | 0.092 |
| Mdck | 1.41E-05 |
| Ppb | 0.745 |
| Vdss | 0.763 |
| Fu | 0.2722 |
| Cyp1a2-inh | 0.04 |
| Cyp1a2-sub | 0.353 |
| Cyp2c19-inh | 0.566 |
| Cyp2c19-sub | 0.796 |
| Cl | 3.459 |
| T12 | 0.464 |
| H-ht | 0.173 |
| Dili | 0.093 |
| Roa | 0.497 |
| Fdamdd | 0.361 |
| Skinsen | 0.408 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.051 |
| Bcf | 0.363 |
| Igc50 | 3.155 |
| Lc50 | 4.15 |
| Lc50dm | 4.391 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.506 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.26 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.402 |
| Sr-p53 | 0.036 |
| Vol | 407.32 |
| Dense | 0.943 |
| Flex | 22 |
| Nstereo | 0.227 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.869 |
| Fsp3 | 4.095 |
| Mce-18 | 0.652 |
| Natural product-likeness | 93.053 |
| Alarm nmr | -0.38 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |