| General Information | |
|---|---|
| ZINC ID | ZINC000040976927 |
| Molecular Weight (Da) | 456 |
| SMILES | N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F |
| Molecular Formula | C19Cl1F4N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.979 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 31 |
| LogP | 4.415 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 96.86 |
| 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 | 0.81270676 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.68 |
| Xlogp3 | 4.93 |
| Wlogp | 6.27 |
| Mlogp | 2.43 |
| Silicos-it log p | 5.23 |
| Consensus log p | 4.51 |
| Esol log s | -5.58 |
| Esol solubility (mg/ml) | 0.00119 |
| Esol solubility (mol/l) | 0.00000261 |
| Esol class | Moderately |
| Ali log s | -6.7 |
| Ali solubility (mg/ml) | 0.0000907 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.68 |
| Silicos-it solubility (mg/ml) | 0.00000095 |
| Silicos-it solubility (mol/l) | 2.10E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.706 |
| Logd | 3.58 |
| Logp | 4.428 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.08% |
| Vdss | 1.853 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.604 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.492 |
| T12 | 0.022 |
| H-ht | 0.991 |
| Dili | 0.981 |
| Roa | 0.364 |
| Fdamdd | 0.945 |
| Skinsen | 0.305 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.966 |
| Bcf | 2.029 |
| Igc50 | 4.135 |
| Lc50 | 5.522 |
| Lc50dm | 6.45 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.893 |
| Nr-ahr | 0.949 |
| Nr-aromatase | 0.79 |
| Nr-er | 0.299 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.148 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.6 |
| Sr-hse | 0.455 |
| Sr-mmp | 0.535 |
| Sr-p53 | 0.927 |
| Vol | 397.192 |
| Dense | 1.146 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.385 |
| Synth | 2.794 |
| Fsp3 | 0.263 |
| Mce-18 | 20 |
| Natural product-likeness | -2.51 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |