| General Information | |
|---|---|
| ZINC ID | ZINC000103268379 |
| Molecular Weight (Da) | 445 |
| SMILES | O=C(NCC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F |
| Molecular Formula | C24F3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.14 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.019 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.09327685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.4 |
| Xlogp3 | 5.27 |
| Wlogp | 6.2 |
| Mlogp | 3.47 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.66 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 8.09E-04 |
| Esol solubility (mol/l) | 1.82E-06 |
| Esol class | Moderately |
| Ali log s | -6.43 |
| Ali solubility (mg/ml) | 1.65E-04 |
| Ali solubility (mol/l) | 3.72E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.66 |
| Silicos-it solubility (mg/ml) | 9.66E-06 |
| Silicos-it solubility (mol/l) | 2.17E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.024 |
| Logd | 3.98 |
| Logp | 4.926 |
| F (20%) | 0.253 |
| F (30%) | 0.118 |
| Mdck | 1.15E-05 |
| Ppb | 0.968 |
| Vdss | 0.564 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.838 |
| Cyp1a2-sub | 0.206 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.073 |
| Cl | 6.243 |
| T12 | 0.02 |
| H-ht | 0.914 |
| Dili | 0.043 |
| Roa | 0.529 |
| Fdamdd | 0.942 |
| Skinsen | 0.066 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.822 |
| Bcf | 1.502 |
| Igc50 | 4.616 |
| Lc50 | 5.675 |
| Lc50dm | 6.051 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.113 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.717 |
| Nr-er | 0.259 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.884 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.776 |
| Sr-mmp | 0.75 |
| Sr-p53 | 0.928 |
| Vol | 437.116 |
| Dense | 1.018 |
| Flex | 23 |
| Nstereo | 0.348 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.565 |
| Fsp3 | 2.745 |
| Mce-18 | 0.417 |
| Natural product-likeness | 58.824 |
| Alarm nmr | -0.834 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |