| General Information | |
|---|---|
| ZINC ID | ZINC000066157418 |
| Molecular Weight (Da) | 399 |
| SMILES | C[C@@H]1CCCN(Cc2cccc(-c3nc(-c4cccc(C(F)(F)F)c4)c[nH]3)c2)C1 |
| Molecular Formula | C23F3N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.996 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.371 |
| Activity (Ki) in nM | 70.795 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88127297 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.66 |
| Xlogp3 | 5.39 |
| Wlogp | 6.61 |
| Mlogp | 4.31 |
| Silicos-it log p | 6.08 |
| Consensus log p | 5.21 |
| Esol log s | -5.82 |
| Esol solubility (mg/ml) | 6.10E-04 |
| Esol solubility (mol/l) | 1.53E-06 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 6.12E-04 |
| Ali solubility (mol/l) | 1.53E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.36 |
| Silicos-it solubility (mg/ml) | 1.73E-06 |
| Silicos-it solubility (mol/l) | 4.33E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.529 |
| Logd | 4.9 |
| Logp | 5.393 |
| F (20%) | 0.016 |
| F (30%) | 0.086 |
| Mdck | 7.63E-06 |
| Ppb | 0.9783 |
| Vdss | 2.414 |
| Fu | 0.0212 |
| Cyp1a2-inh | 0.789 |
| Cyp1a2-sub | 0.769 |
| Cyp2c19-inh | 0.811 |
| Cyp2c19-sub | 0.081 |
| Cl | 9.148 |
| T12 | 0.096 |
| H-ht | 0.867 |
| Dili | 0.584 |
| Roa | 0.276 |
| Fdamdd | 0.928 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.859 |
| Bcf | 2.459 |
| Igc50 | 5.03 |
| Lc50 | 6.355 |
| Lc50dm | 6.395 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.293 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.439 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.558 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.684 |
| Sr-mmp | 0.46 |
| Sr-p53 | 0.44 |
| Vol | 402.24 |
| Dense | 0.992 |
| Flex | 23 |
| Nstereo | 0.217 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.584 |
| Fsp3 | 2.966 |
| Mce-18 | 0.348 |
| Natural product-likeness | 76.419 |
| Alarm nmr | -1.364 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |