| General Information | |
|---|---|
| ZINC ID | ZINC000040934265 |
| Molecular Weight (Da) | 381 |
| SMILES | COc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1 |
| Molecular Formula | C22N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.322 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.205 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 72.48 |
| 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 | 0.8250609 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.38 |
| Xlogp3 | 3.48 |
| Wlogp | 3.8 |
| Mlogp | 2.34 |
| Silicos-it log p | 3.7 |
| Consensus log p | 3.34 |
| Esol log s | -4.19 |
| Esol solubility (mg/ml) | 2.48E-02 |
| Esol solubility (mol/l) | 6.51E-05 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 7.89E-03 |
| Ali solubility (mol/l) | 2.07E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.56 |
| Silicos-it solubility (mg/ml) | 1.05E-04 |
| Silicos-it solubility (mol/l) | 2.75E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.16 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.237 |
| Logd | 3.35 |
| Logp | 3.584 |
| F (20%) | 0.005 |
| F (30%) | 0.436 |
| Mdck | 2.26E-05 |
| Ppb | 0.9549 |
| Vdss | 0.815 |
| Fu | 0.0345 |
| Cyp1a2-inh | 0.615 |
| Cyp1a2-sub | 0.634 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.243 |
| Cl | 5.465 |
| T12 | 0.186 |
| H-ht | 0.82 |
| Dili | 0.542 |
| Roa | 0.929 |
| Fdamdd | 0.919 |
| Skinsen | 0.825 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.251 |
| Bcf | 1.347 |
| Igc50 | 4.304 |
| Lc50 | 4.569 |
| Lc50dm | 6.332 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.18 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.363 |
| Sr-atad5 | 0.105 |
| Sr-hse | 0.758 |
| Sr-mmp | 0.567 |
| Sr-p53 | 0.126 |
| Vol | 395.748 |
| Dense | 0.963 |
| Flex | 23 |
| Nstereo | 0.304 |
| 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 | 0.806 |
| Fsp3 | 2.918 |
| Mce-18 | 0.455 |
| Natural product-likeness | 50 |
| Alarm nmr | -0.826 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |