| General Information | |
|---|---|
| ZINC ID | ZINC000299837478 |
| Molecular Weight (Da) | 472 |
| SMILES | CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 |
| Molecular Formula | C23Br1F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.769 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.372 |
| Activity (Ki) in nM | 0.182 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.04944217 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.71 |
| Xlogp3 | 4.62 |
| Wlogp | 5.08 |
| Mlogp | 4.6 |
| Silicos-it log p | 4.86 |
| Consensus log p | 4.57 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000852 |
| Esol solubility (mol/l) | 0.0000018 |
| Esol class | Moderately |
| Ali log s | -5.69 |
| Ali solubility (mg/ml) | 0.000966 |
| Ali solubility (mol/l) | 0.00000205 |
| Ali class | Moderately |
| Silicos-it logsw | -7.91 |
| Silicos-it solubility (mg/ml) | 0.00000582 |
| Silicos-it solubility (mol/l) | 1.23E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| Lipinski number of violations | 1 |
| 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 | -6.979 |
| Logd | 4.1 |
| Logp | 5.181 |
| F (20%) | 0.001 |
| F (30%) | 0.01 |
| Mdck | 1.72E-05 |
| Ppb | 0.9733 |
| Vdss | 2.53 |
| Fu | 0.0104 |
| Cyp1a2-inh | 0.281 |
| Cyp1a2-sub | 0.103 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.122 |
| Cl | 3.283 |
| T12 | 0.024 |
| H-ht | 0.61 |
| Dili | 0.734 |
| Roa | 0.465 |
| Fdamdd | 0.861 |
| Skinsen | 0.145 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.152 |
| Bcf | 1.611 |
| Igc50 | 4.584 |
| Lc50 | 5.577 |
| Lc50dm | 6.689 |
| Nr-ar | 0.144 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.351 |
| Nr-aromatase | 0.76 |
| Nr-er | 0.221 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.431 |
| Sr-are | 0.534 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.557 |
| Sr-mmp | 0.66 |
| Sr-p53 | 0.442 |
| Vol | 424.332 |
| Dense | 1.11 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.601 |
| Synth | 2.391 |
| Fsp3 | 0.348 |
| Mce-18 | 54.903 |
| Natural product-likeness | -1.541 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |