| General Information | |
|---|---|
| ZINC ID | ZINC000072119833 |
| Molecular Weight (Da) | 330 |
| SMILES | COCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21 |
| Molecular Formula | C21N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.835 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 3.133 |
| Activity (Ki) in nM | 25.119 |
| Polar Surface Area (PSA) | 44.12 |
| 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 | 0.94958567 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.07 |
| Xlogp3 | 3.31 |
| Wlogp | 4.07 |
| Mlogp | 1.81 |
| Silicos-it log p | 4.18 |
| Consensus log p | 3.29 |
| Esol log s | -4.21 |
| Esol solubility (mg/ml) | 2.06E-02 |
| Esol solubility (mol/l) | 6.22E-05 |
| Esol class | Moderately |
| Ali log s | -3.91 |
| Ali solubility (mg/ml) | 4.04E-02 |
| Ali solubility (mol/l) | 1.22E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -7.14 |
| Silicos-it solubility (mg/ml) | 2.41E-05 |
| Silicos-it solubility (mol/l) | 7.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| 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 | 0 |
| Synthetic accessibility | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.51 |
| Logd | 3.254 |
| Logp | 3.579 |
| F (20%) | 0.025 |
| F (30%) | 0.79 |
| Mdck | 2.22E-05 |
| Ppb | 0.9642 |
| Vdss | 1.971 |
| Fu | 0.0174 |
| Cyp1a2-inh | 0.972 |
| Cyp1a2-sub | 0.655 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.072 |
| Cl | 5.682 |
| T12 | 0.07 |
| H-ht | 0.332 |
| Dili | 0.974 |
| Roa | 0.376 |
| Fdamdd | 0.456 |
| Skinsen | 0.253 |
| Ec | 0.003 |
| Ei | 0.275 |
| Respiratory | 0.384 |
| Bcf | 1.981 |
| Igc50 | 4.536 |
| Lc50 | 5.803 |
| Lc50dm | 6.217 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.898 |
| Nr-aromatase | 0.959 |
| Nr-er | 0.459 |
| Nr-er-lbd | 0.778 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.206 |
| Sr-hse | 0.388 |
| Sr-mmp | 0.646 |
| Sr-p53 | 0.68 |
| Vol | 350.756 |
| Dense | 0.941 |
| Flex | 22 |
| Nstereo | 0.227 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.518 |
| Fsp3 | 2.211 |
| Mce-18 | 0.143 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.127 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |