| General Information | |
|---|---|
| ZINC ID | ZINC000095577408 |
| Molecular Weight (Da) | 426 |
| SMILES | O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1 |
| Molecular Formula | C24F3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.524 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 4.69 |
| Activity (Ki) in nM | 602.56 |
| Polar Surface Area (PSA) | 58.2 |
| 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 | 0.93432319 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 2.64 |
| Xlogp3 | 4.55 |
| Wlogp | 5.25 |
| Mlogp | 4.68 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.48 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 3.23E-03 |
| Esol solubility (mol/l) | 7.58E-06 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 1.36E-03 |
| Ali solubility (mol/l) | 3.20E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -9.07 |
| Silicos-it solubility (mg/ml) | 3.60E-07 |
| Silicos-it solubility (mol/l) | 8.43E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.251 |
| Logd | 4.064 |
| Logp | 3.786 |
| F (20%) | 0.955 |
| F (30%) | 0.003 |
| Mdck | 3.26E-05 |
| Ppb | 0.9805 |
| Vdss | 0.783 |
| Fu | 0.0177 |
| Cyp1a2-inh | 0.119 |
| Cyp1a2-sub | 0.087 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.356 |
| Cl | 8.212 |
| T12 | 0.386 |
| H-ht | 0.37 |
| Dili | 0.945 |
| Roa | 0.016 |
| Fdamdd | 0.045 |
| Skinsen | 0.144 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.009 |
| Bcf | 0.814 |
| Igc50 | 3.33 |
| Lc50 | 4.364 |
| Lc50dm | 5.355 |
| Nr-ar | 0.828 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.044 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.335 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.612 |
| Sr-are | 0.295 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.155 |
| Sr-mmp | 0.322 |
| Sr-p53 | 0.044 |
| Vol | 426.766 |
| Dense | 0.999 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.55 |
| Fsp3 | 2.15 |
| Mce-18 | 0.167 |
| Natural product-likeness | 19 |
| Alarm nmr | -0.741 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |