| General Information | |
|---|---|
| ZINC ID | compound C2 [PMID 29990428] |
| Molecular Weight (Da) | 434 |
| SMILES | O=C(C1CCCCCC1)Nc1c(C)c(Br)cn(c1=O)Cc1ccc(cc1)F |
| Molecular Formula | C21H24BrFN2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.12 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.24 |
| Activity (Ki) in nM | - |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.20487594 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.53 |
| Xlogp3 | 4.32 |
| Wlogp | 5.24 |
| Mlogp | 4.26 |
| Silicos-it log p | 5.05 |
| Consensus log p | 4.48 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 2.39E-03 |
| Esol solubility (mol/l) | 5.50E-06 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 3.40E-03 |
| Ali solubility (mol/l) | 7.81E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 3.06E-05 |
| Silicos-it solubility (mol/l) | 7.03E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| Lipinski number of violations | 1 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.611 |
| Logd | 4.26 |
| Logp | 4.657 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.14E-05 |
| Ppb | 98.14% |
| Vdss | 0.909 |
| Fu | 1.17% |
| Cyp1a2-inh | 0.146 |
| Cyp1a2-sub | 0.914 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.557 |
| Cl | 1.988 |
| T12 | 0.074 |
| H-ht | 0.392 |
| Dili | 0.517 |
| Roa | 0.626 |
| Fdamdd | 0.495 |
| Skinsen | 0.362 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.179 |
| Bcf | 1.776 |
| Igc50 | 4.722 |
| Lc50 | 5.588 |
| Lc50dm | 6.566 |
| Nr-ar | 0.471 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.708 |
| Nr-aromatase | 0.887 |
| Nr-er | 0.113 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.266 |
| Sr-are | 0.406 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.385 |
| Sr-mmp | 0.392 |
| Sr-p53 | 0.014 |
| Vol | 392.573 |
| Dense | 1.106 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.686 |
| Synth | 2.315 |
| Fsp3 | 0.429 |
| Mce-18 | 44.4 |
| Natural product-likeness | -1.323 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |