| General Information | |
|---|---|
| ZINC ID | ZINC000035050294 |
| Molecular Weight (Da) | 406 |
| SMILES | COc1ccc(Cn2cc(C(=O)NC3CCCCC3)c(=O)c3ccc(C)nc32)cc1 |
| Molecular Formula | C24N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.186 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.342 |
| Activity (Ki) in nM | 35.481 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 0.95556837 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.39 |
| Xlogp3 | 4.12 |
| Wlogp | 3.82 |
| Mlogp | 2.5 |
| Silicos-it log p | 4.24 |
| Consensus log p | 3.62 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 4.57E-03 |
| Esol solubility (mol/l) | 1.13E-05 |
| Esol class | Moderately |
| Ali log s | -5.36 |
| Ali solubility (mg/ml) | 1.75E-03 |
| Ali solubility (mol/l) | 4.32E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.2 |
| Silicos-it solubility (mg/ml) | 2.55E-05 |
| Silicos-it solubility (mol/l) | 6.30E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| 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 | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.333 |
| Logd | 3.287 |
| Logp | 4.138 |
| F (20%) | 0.007 |
| F (30%) | 0.972 |
| Mdck | 2.01E-05 |
| Ppb | 0.9235 |
| Vdss | 1.578 |
| Fu | 0.0491 |
| Cyp1a2-inh | 0.245 |
| Cyp1a2-sub | 0.829 |
| Cyp2c19-inh | 0.687 |
| Cyp2c19-sub | 0.261 |
| Cl | 3.239 |
| T12 | 0.071 |
| H-ht | 0.556 |
| Dili | 0.712 |
| Roa | 0.413 |
| Fdamdd | 0.746 |
| Skinsen | 0.398 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.794 |
| Bcf | 1.046 |
| Igc50 | 4.26 |
| Lc50 | 4.811 |
| Lc50dm | 5.868 |
| Nr-ar | 0.226 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.559 |
| Nr-aromatase | 0.832 |
| Nr-er | 0.336 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.119 |
| Sr-are | 0.563 |
| Sr-atad5 | 0.435 |
| Sr-hse | 0.401 |
| Sr-mmp | 0.34 |
| Sr-p53 | 0.553 |
| Vol | 425.067 |
| Dense | 0.953 |
| Flex | 25 |
| Nstereo | 0.24 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.7 |
| Fsp3 | 2.213 |
| Mce-18 | 0.375 |
| Natural product-likeness | 52 |
| Alarm nmr | -1.154 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |