| General Information | |
|---|---|
| ZINC ID | ZINC000028461369 |
| Molecular Weight (Da) | 384 |
| SMILES | CCCCCn1cc(C(=O)Cc2ccccc2Br)c2ccccc21 |
| Molecular Formula | C21Br1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.144 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 24 |
| LogP | 6.074 |
| Activity (Ki) in nM | 8.3176 |
| 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 | 1.201 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.88 |
| Xlogp3 | 5.7 |
| Wlogp | 6.02 |
| Mlogp | 4.32 |
| Silicos-it log p | 5.99 |
| Consensus log p | 5.18 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000589 |
| Esol solubility (mol/l) | 0.00000153 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.000454 |
| Ali solubility (mol/l) | 0.00000118 |
| Ali class | Moderately |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000291 |
| Silicos-it solubility (mol/l) | 7.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.929 |
| Logd | 4.669 |
| Logp | 5.998 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.55% |
| Vdss | 1.252 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.801 |
| Cyp1a2-sub | 0.265 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.857 |
| T12 | 0.051 |
| H-ht | 0.159 |
| Dili | 0.952 |
| Roa | 0.728 |
| Fdamdd | 0.161 |
| Skinsen | 0.163 |
| Ec | 0.003 |
| Ei | 0.449 |
| Respiratory | 0.132 |
| Bcf | 2.548 |
| Igc50 | 5.209 |
| Lc50 | 6.785 |
| Lc50dm | 6.141 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.506 |
| Nr-aromatase | 0.643 |
| Nr-er | 0.558 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.049 |
| Sr-are | 0.43 |
| Sr-atad5 | 0.319 |
| Sr-hse | 0.342 |
| Sr-mmp | 0.577 |
| Sr-p53 | 0.098 |
| Vol | 364.082 |
| Dense | 1.052 |
| 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 | 0.361 |
| Synth | 2.082 |
| Fsp3 | 0.286 |
| Mce-18 | 16 |
| Natural product-likeness | -1.036 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |