| General Information | |
|---|---|
| ZINC ID | ZINC000035050289 |
| Molecular Weight (Da) | 407 |
| SMILES | Cc1ccc2c(=O)c(C(=O)NC3CCC(C)CC3)cn(Cc3ccc(F)cc3)c2n1 |
| Molecular Formula | C24F1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.488 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.816 |
| Activity (Ki) in nM | 8.7096 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 0.963 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.15 |
| Xlogp3 | 4.5 |
| Wlogp | 4.62 |
| Mlogp | 3.42 |
| Silicos-it log p | 4.71 |
| Consensus log p | 4.28 |
| Esol log s | -5.27 |
| Esol solubility (mg/ml) | 0.00221 |
| Esol solubility (mol/l) | 0.00000542 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 0.00111 |
| Ali solubility (mol/l) | 0.00000272 |
| Ali class | Moderately |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000127 |
| Silicos-it solubility (mol/l) | 3.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| 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 | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.381 |
| Logd | 3.612 |
| Logp | 4.594 |
| F (20%) | 0.001 |
| F (30%) | 0.242 |
| Mdck | - |
| Ppb | 95.59% |
| Vdss | 2.124 |
| Fu | 2.55% |
| Cyp1a2-inh | 0.218 |
| Cyp1a2-sub | 0.335 |
| Cyp2c19-inh | 0.728 |
| Cyp2c19-sub | 0.119 |
| Cl | 3.113 |
| T12 | 0.024 |
| H-ht | 0.665 |
| Dili | 0.659 |
| Roa | 0.264 |
| Fdamdd | 0.82 |
| Skinsen | 0.166 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.66 |
| Bcf | 1.307 |
| Igc50 | 3.933 |
| Lc50 | 4.699 |
| Lc50dm | 6.369 |
| Nr-ar | 0.083 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.268 |
| Nr-aromatase | 0.76 |
| Nr-er | 0.221 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.157 |
| Sr-are | 0.584 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.387 |
| Sr-mmp | 0.311 |
| Sr-p53 | 0.052 |
| Vol | 422.344 |
| Dense | 0.964 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.705 |
| Synth | 2.317 |
| Fsp3 | 0.375 |
| Mce-18 | 54.364 |
| Natural product-likeness | -1.402 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |