| General Information | |
|---|---|
| ZINC ID | ZINC000066258663 |
| Molecular Weight (Da) | 370 |
| SMILES | FC1CCN(Cc2cccc(-c3nc(-c4cccc(Cl)c4)c[nH]3)c2)CC1 |
| Molecular Formula | C21Cl1F1N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.246 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.229 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 31.92 |
| 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 | 0.91075885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.54 |
| Xlogp3 | 4.75 |
| Wlogp | 5.22 |
| Mlogp | 3.88 |
| Silicos-it log p | 5.58 |
| Consensus log p | 4.59 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00167 |
| Esol solubility (mol/l) | 0.00000451 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00261 |
| Ali solubility (mol/l) | 0.00000707 |
| Ali class | Moderately |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000362 |
| Silicos-it solubility (mol/l) | 9.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| 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 | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.398 |
| Logd | 4.535 |
| Logp | 4.987 |
| F (20%) | 0.018 |
| F (30%) | 0.011 |
| Mdck | 1.00E-05 |
| Ppb | 0.9742 |
| Vdss | 3.349 |
| Fu | 0.0278 |
| Cyp1a2-inh | 0.893 |
| Cyp1a2-sub | 0.767 |
| Cyp2c19-inh | 0.717 |
| Cyp2c19-sub | 0.066 |
| Cl | 9.795 |
| T12 | 0.1 |
| H-ht | 0.353 |
| Dili | 0.326 |
| Roa | 0.639 |
| Fdamdd | 0.882 |
| Skinsen | 0.307 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.677 |
| Bcf | 2.803 |
| Igc50 | 4.747 |
| Lc50 | 5.929 |
| Lc50dm | 6.124 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.097 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.12 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.533 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.675 |
| Sr-mmp | 0.273 |
| Sr-p53 | 0.022 |
| Vol | 370.724 |
| Dense | 0.996 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.674 |
| Synth | 2.56 |
| Fsp3 | 0.286 |
| Mce-18 | 47.407 |
| Natural product-likeness | -1.34 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |