| General Information | |
|---|---|
| ZINC ID | ZINC000014975756 |
| Molecular Weight (Da) | 418 |
| SMILES | CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(Br)ccc23)C1(C)C |
| Molecular Formula | C22Br1N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.687 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.683 |
| Activity (Ki) in nM | 0.646 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0.944 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.14 |
| Xlogp3 | 5.03 |
| Wlogp | 5.7 |
| Mlogp | 3.89 |
| Silicos-it log p | 5.58 |
| Consensus log p | 4.86 |
| Esol log s | -5.59 |
| Esol solubility (mg/ml) | 0.00106 |
| Esol solubility (mol/l) | 0.00000254 |
| Esol class | Moderately |
| Ali log s | -5.43 |
| Ali solubility (mg/ml) | 0.00157 |
| Ali solubility (mol/l) | 0.00000374 |
| Ali class | Moderately |
| Silicos-it logsw | -6.59 |
| Silicos-it solubility (mg/ml) | 0.000107 |
| Silicos-it solubility (mol/l) | 0.00000025 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.127 |
| Logd | 4.237 |
| Logp | 5.84 |
| F (20%) | 0.004 |
| F (30%) | 0.006 |
| Mdck | 1.84E-05 |
| Ppb | 0.973 |
| Vdss | 0.988 |
| Fu | 0.02 |
| Cyp1a2-inh | 0.11 |
| Cyp1a2-sub | 0.28 |
| Cyp2c19-inh | 0.732 |
| Cyp2c19-sub | 0.433 |
| Cl | 3.078 |
| T12 | 0.019 |
| H-ht | 0.283 |
| Dili | 0.504 |
| Roa | 0.728 |
| Fdamdd | 0.926 |
| Skinsen | 0.089 |
| Ec | 0.004 |
| Ei | 0.144 |
| Respiratory | 0.903 |
| Bcf | 2.64 |
| Igc50 | 5.112 |
| Lc50 | 6.553 |
| Lc50dm | 6.827 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.257 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.311 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.432 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.4 |
| Sr-mmp | 0.768 |
| Sr-p53 | 0.063 |
| Vol | 389.521 |
| Dense | 1.071 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.597 |
| Synth | 2.783 |
| Fsp3 | 0.591 |
| Mce-18 | 63.886 |
| Natural product-likeness | -0.456 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |