| General Information | |
|---|---|
| ZINC ID | ZINC000028645255 |
| Molecular Weight (Da) | 397 |
| SMILES | N#Cc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1 |
| Molecular Formula | C20F3N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.584 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 4.164 |
| Activity (Ki) in nM | 457.088 |
| Polar Surface Area (PSA) | 90.7 |
| 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 | 1.10243046 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.09 |
| Xlogp3 | 3.49 |
| Wlogp | 5.04 |
| Mlogp | 2.34 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.54 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 1.26E-02 |
| Esol solubility (mol/l) | 3.17E-05 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 3.32E-03 |
| Ali solubility (mol/l) | 8.37E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.04 |
| Silicos-it solubility (mg/ml) | 3.62E-06 |
| Silicos-it solubility (mol/l) | 9.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 1 |
| Synthetic accessibility | 2.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.84 |
| Logd | 3.515 |
| Logp | 3.507 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 1.66E-05 |
| Ppb | 0.9766 |
| Vdss | 1.008 |
| Fu | 0.0214 |
| Cyp1a2-inh | 0.872 |
| Cyp1a2-sub | 0.479 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.061 |
| Cl | 5.787 |
| T12 | 0.565 |
| H-ht | 0.99 |
| Dili | 0.905 |
| Roa | 0.671 |
| Fdamdd | 0.956 |
| Skinsen | 0.501 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.929 |
| Bcf | 0.688 |
| Igc50 | 3.298 |
| Lc50 | 4.5 |
| Lc50dm | 6.436 |
| Nr-ar | 0.255 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.903 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.422 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.318 |
| Sr-are | 0.324 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.63 |
| Sr-p53 | 0.642 |
| Vol | 379.146 |
| Dense | 1.047 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.706 |
| Fsp3 | 2.807 |
| Mce-18 | 0.1 |
| Natural product-likeness | 19 |
| Alarm nmr | -1.617 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |