| General Information | |
|---|---|
| ZINC ID | ZINC000028455909 |
| Molecular Weight (Da) | 398 |
| SMILES | CCCCCn1c(C)c(C(=O)Cc2ccc(Br)cc2)c2ccccc21 |
| Molecular Formula | C22Br1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.044 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 6.357 |
| Activity (Ki) in nM | 3388.44 |
| Polar Surface Area (PSA) | 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 | 1.2684617 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.03 |
| Xlogp3 | 6.1 |
| Wlogp | 6.33 |
| Mlogp | 4.53 |
| Silicos-it log p | 6.52 |
| Consensus log p | 5.5 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.000292 |
| Esol solubility (mol/l) | 0.00000073 |
| Esol class | Poorly sol |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 0.000181 |
| Ali solubility (mol/l) | 0.00000045 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.5 |
| Silicos-it solubility (mg/ml) | 0.00000127 |
| Silicos-it solubility (mol/l) | 3.18E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.136 |
| Logd | 4.7 |
| Logp | 6.215 |
| F (20%) | 0.006 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.85% |
| Vdss | 0.797 |
| Fu | 1.15% |
| Cyp1a2-inh | 0.746 |
| Cyp1a2-sub | 0.509 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.145 |
| Cl | 3.31 |
| T12 | 0.026 |
| H-ht | 0.146 |
| Dili | 0.897 |
| Roa | 0.603 |
| Fdamdd | 0.797 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.5 |
| Respiratory | 0.255 |
| Bcf | 2.706 |
| Igc50 | 5.35 |
| Lc50 | 7.081 |
| Lc50dm | 6.763 |
| Nr-ar | 0.087 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.553 |
| Nr-aromatase | 0.055 |
| Nr-er | 0.474 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.161 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.193 |
| Sr-mmp | 0.555 |
| Sr-p53 | 0.068 |
| Vol | 381.378 |
| Dense | 1.041 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.337 |
| Synth | 2.067 |
| Fsp3 | 0.318 |
| Mce-18 | 17 |
| Natural product-likeness | -0.805 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |