| General Information | |
|---|---|
| ZINC ID | ZINC000095554354 |
| Molecular Weight (Da) | 354 |
| SMILES | CCC[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23 |
| Molecular Formula | C21N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.833 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.343 |
| Activity (Ki) in nM | 10.2329 |
| 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 | 0.793 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.07 |
| Xlogp3 | 4.06 |
| Wlogp | 3.8 |
| Mlogp | 2.22 |
| Silicos-it log p | 3.64 |
| Consensus log p | 3.36 |
| Esol log s | -4.55 |
| Esol solubility (mg/ml) | 0.00999 |
| Esol solubility (mol/l) | 0.0000282 |
| Esol class | Moderately |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 0.0033 |
| Ali solubility (mol/l) | 0.00000931 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 0.0013 |
| Silicos-it solubility (mol/l) | 0.00000368 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.035 |
| Logd | 3.208 |
| Logp | 4.28 |
| F (20%) | 0.039 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 95.28% |
| Vdss | 1.548 |
| Fu | 3.82% |
| Cyp1a2-inh | 0.473 |
| Cyp1a2-sub | 0.6 |
| Cyp2c19-inh | 0.747 |
| Cyp2c19-sub | 0.411 |
| Cl | 2.709 |
| T12 | 0.076 |
| H-ht | 0.895 |
| Dili | 0.669 |
| Roa | 0.622 |
| Fdamdd | 0.92 |
| Skinsen | 0.778 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.436 |
| Bcf | 1.108 |
| Igc50 | 4.614 |
| Lc50 | 4.258 |
| Lc50dm | 5.343 |
| Nr-ar | 0.153 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.75 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.698 |
| Sr-are | 0.602 |
| Sr-atad5 | 0.124 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.511 |
| Sr-p53 | 0.781 |
| Vol | 370.092 |
| Dense | 0.957 |
| Flex | 0.217 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.908 |
| Synth | 2.973 |
| Fsp3 | 0.524 |
| Mce-18 | 73.5 |
| Natural product-likeness | -0.409 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |