| General Information | |
|---|---|
| ZINC ID | ZINC000058569098 |
| Molecular Weight (Da) | 420 |
| SMILES | CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)c2cc(Br)ccc21 |
| Molecular Formula | C20Br1N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.615 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.891 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 54.34 |
| 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 | 0.89229083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.02 |
| Xlogp3 | 4.74 |
| Wlogp | 3.7 |
| Mlogp | 3.14 |
| Silicos-it log p | 3.88 |
| Consensus log p | 3.9 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.00234 |
| Esol solubility (mol/l) | 0.00000556 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 0.00103 |
| Ali solubility (mol/l) | 0.00000245 |
| Ali class | Moderately |
| Silicos-it logsw | -6.27 |
| Silicos-it solubility (mg/ml) | 0.000226 |
| Silicos-it solubility (mol/l) | 0.00000053 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| Lipinski number of violations | 0 |
| 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 | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.823 |
| Logd | 3.152 |
| Logp | 4.199 |
| F (20%) | 0.003 |
| F (30%) | 0.005 |
| Mdck | 1.67E-05 |
| Ppb | 0.9501 |
| Vdss | 1.671 |
| Fu | 0.0752 |
| Cyp1a2-inh | 0.211 |
| Cyp1a2-sub | 0.722 |
| Cyp2c19-inh | 0.76 |
| Cyp2c19-sub | 0.67 |
| Cl | 2.691 |
| T12 | 0.049 |
| H-ht | 0.178 |
| Dili | 0.836 |
| Roa | 0.544 |
| Fdamdd | 0.502 |
| Skinsen | 0.201 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.585 |
| Bcf | 1.066 |
| Igc50 | 4.553 |
| Lc50 | 5.371 |
| Lc50dm | 5.501 |
| Nr-ar | 0.376 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.848 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.433 |
| Sr-atad5 | 0.033 |
| Sr-hse | 0.674 |
| Sr-mmp | 0.665 |
| Sr-p53 | 0.651 |
| Vol | 382.842 |
| Dense | 1.095 |
| Flex | 0.368 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.717 |
| Synth | 2.4 |
| Fsp3 | 0.5 |
| Mce-18 | 39.667 |
| Natural product-likeness | -1.259 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |