| General Information | |
|---|---|
| ZINC ID | ZINC000028645351 |
| Molecular Weight (Da) | 429 |
| SMILES | O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F |
| Molecular Formula | C19Cl1F3N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.234 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.541 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 87.14 |
| 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 | 0.84811967 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.17 |
| Xlogp3 | 3.85 |
| Wlogp | 5.47 |
| Mlogp | 2.64 |
| Silicos-it log p | 3.97 |
| Consensus log p | 4.02 |
| Esol log s | -4.77 |
| Esol solubility (mg/ml) | 7.31E-03 |
| Esol solubility (mol/l) | 1.70E-05 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 1.80E-03 |
| Ali solubility (mol/l) | 4.20E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.11 |
| Silicos-it solubility (mg/ml) | 3.36E-05 |
| Silicos-it solubility (mol/l) | 7.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.829 |
| Logd | 3.59 |
| Logp | 3.993 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 2.57E-05 |
| Ppb | 0.9688 |
| Vdss | 1.074 |
| Fu | 0.0267 |
| Cyp1a2-inh | 0.389 |
| Cyp1a2-sub | 0.784 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.923 |
| T12 | 0.151 |
| H-ht | 0.978 |
| Dili | 0.467 |
| Roa | 0.958 |
| Fdamdd | 0.927 |
| Skinsen | 0.825 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.954 |
| Bcf | 0.895 |
| Igc50 | 3.827 |
| Lc50 | 4.358 |
| Lc50dm | 5.622 |
| Nr-ar | 0.046 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.679 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.231 |
| Sr-mmp | 0.889 |
| Sr-p53 | 0.876 |
| Vol | 388.037 |
| Dense | 1.103 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.693 |
| Fsp3 | 3.105 |
| Mce-18 | 0.421 |
| Natural product-likeness | 51.333 |
| Alarm nmr | -1.101 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |