| General Information | |
|---|---|
| ZINC ID | ZINC000072106037 |
| Molecular Weight (Da) | 501 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)cc(OC)c21 |
| Molecular Formula | C26Br1N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.957 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.985 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.90006977 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.6 |
| Xlogp3 | 6.31 |
| Wlogp | 5.66 |
| Mlogp | 3.85 |
| Silicos-it log p | 5.64 |
| Consensus log p | 5.21 |
| Esol log s | -6.63 |
| Esol solubility (mg/ml) | 1.18E-04 |
| Esol solubility (mol/l) | 2.36E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.37 |
| Ali solubility (mg/ml) | 2.16E-05 |
| Ali solubility (mol/l) | 4.31E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.66 |
| Silicos-it solubility (mg/ml) | 1.11E-05 |
| Silicos-it solubility (mol/l) | 2.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 5.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.929 |
| Logd | 4.448 |
| Logp | 5.914 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.32E-05 |
| Ppb | 0.9722 |
| Vdss | 0.909 |
| Fu | 0.0159 |
| Cyp1a2-inh | 0.156 |
| Cyp1a2-sub | 0.176 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.145 |
| Cl | 2.012 |
| T12 | 0.016 |
| H-ht | 0.395 |
| Dili | 0.323 |
| Roa | 0.232 |
| Fdamdd | 0.739 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.772 |
| Bcf | 2.187 |
| Igc50 | 5.135 |
| Lc50 | 6.167 |
| Lc50dm | 6.616 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.73 |
| Nr-aromatase | 0.038 |
| Nr-er | 0.233 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.634 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.933 |
| Sr-mmp | 0.667 |
| Sr-p53 | 0.85 |
| Vol | 467.299 |
| Dense | 1.07 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.498 |
| Fsp3 | 3.821 |
| Mce-18 | 0.615 |
| Natural product-likeness | 71.81 |
| Alarm nmr | -0.619 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |