| General Information | |
|---|---|
| ZINC ID | ZINC000013519852 |
| Molecular Weight (Da) | 489 |
| SMILES | COc1cccc2c(C(=O)N(Cc3c(F)cccc3Cl)C(C)C)nn(CCN3CCOCC3)c12 |
| Molecular Formula | C25Cl1F1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.555 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 4.178 |
| Activity (Ki) in nM | 69.183 |
| Polar Surface Area (PSA) | 59.83 |
| 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 | 0.84617698 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.18 |
| Xlogp3 | 3.96 |
| Wlogp | 4.11 |
| Mlogp | 3 |
| Silicos-it log p | 4.33 |
| Consensus log p | 3.92 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 3.89E-03 |
| Esol solubility (mol/l) | 7.96E-06 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 5.92E-03 |
| Ali solubility (mol/l) | 1.21E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 5.26E-05 |
| Silicos-it solubility (mol/l) | 1.08E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.956 |
| Logd | 3.668 |
| Logp | 3.83 |
| F (20%) | 0.924 |
| F (30%) | 0.014 |
| Mdck | 3.06E-05 |
| Ppb | 0.9515 |
| Vdss | 1.914 |
| Fu | 0.0418 |
| Cyp1a2-inh | 0.108 |
| Cyp1a2-sub | 0.18 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.873 |
| Cl | 9.202 |
| T12 | 0.046 |
| H-ht | 0.876 |
| Dili | 0.468 |
| Roa | 0.699 |
| Fdamdd | 0.047 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.836 |
| Bcf | 1.272 |
| Igc50 | 2.612 |
| Lc50 | 3.924 |
| Lc50dm | 4.662 |
| Nr-ar | 0.431 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.164 |
| Nr-aromatase | 0.697 |
| Nr-er | 0.201 |
| Nr-er-lbd | 0.122 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.054 |
| Sr-p53 | 0.011 |
| Vol | 477.275 |
| Dense | 1.023 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.475 |
| Fsp3 | 2.652 |
| Mce-18 | 0.44 |
| Natural product-likeness | 53.333 |
| Alarm nmr | -1.878 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |