| General Information | |
|---|---|
| ZINC ID | ZINC000084672377 |
| Molecular Weight (Da) | 376 |
| SMILES | CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.121 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 5.171 |
| Activity (Ki) in nM | 8912.509 |
| Polar Surface Area (PSA) | 48.13 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.94001144 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.21 |
| Xlogp3 | 5.38 |
| Wlogp | 4.31 |
| Mlogp | 3.58 |
| Silicos-it log p | 5.39 |
| Consensus log p | 4.37 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.00121 |
| Esol solubility (mol/l) | 0.00000322 |
| Esol class | Moderately |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 0.000269 |
| Ali solubility (mol/l) | 0.00000071 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.07 |
| Silicos-it solubility (mg/ml) | 0.00000321 |
| Silicos-it solubility (mol/l) | 8.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.459 |
| Logd | 4.428 |
| Logp | 5.774 |
| F (20%) | 0.166 |
| F (30%) | 0.977 |
| Mdck | 1.09E-05 |
| Ppb | 0.9773 |
| Vdss | 2.171 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.926 |
| Cyp1a2-sub | 0.699 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.014 |
| T12 | 0.149 |
| H-ht | 0.938 |
| Dili | 0.185 |
| Roa | 0.716 |
| Fdamdd | 0.897 |
| Skinsen | 0.946 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.975 |
| Bcf | 0.914 |
| Igc50 | 4.574 |
| Lc50 | 5.22 |
| Lc50dm | 5.816 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.444 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.226 |
| Sr-are | 0.734 |
| Sr-atad5 | 0.612 |
| Sr-hse | 0.716 |
| Sr-mmp | 0.691 |
| Sr-p53 | 0.556 |
| Vol | 410.123 |
| Dense | 0.915 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.656 |
| Synth | 2.129 |
| Fsp3 | 0.375 |
| Mce-18 | 46.061 |
| Natural product-likeness | -0.969 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |