| General Information | |
|---|---|
| ZINC ID | ZINC000071329235 |
| Molecular Weight (Da) | 365 |
| SMILES | C[C@@H](NC(=O)c1nc(N2CCC(F)(F)CC2)c2cnccn12)C(C)(C)C |
| Molecular Formula | C18F2N5O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.51 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 2.622 |
| Activity (Ki) in nM | 36.308 |
| Polar Surface Area (PSA) | 63.05 |
| 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 | 0.54983592 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.52 |
| Xlogp3 | 4.16 |
| Wlogp | 3.59 |
| Mlogp | 1.48 |
| Silicos-it log p | 2.27 |
| Consensus log p | 3.01 |
| Esol log s | -4.65 |
| Esol solubility (mg/ml) | 8.13E-03 |
| Esol solubility (mol/l) | 2.23E-05 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 2.41E-03 |
| Ali solubility (mol/l) | 6.59E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.58 |
| Silicos-it solubility (mg/ml) | 9.59E-03 |
| Silicos-it solubility (mol/l) | 2.62E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.456 |
| Logd | 3.552 |
| Logp | 3.526 |
| F (20%) | 0.004 |
| F (30%) | 0.345 |
| Mdck | 1.60E-05 |
| Ppb | 0.7879 |
| Vdss | 1.169 |
| Fu | 0.2319 |
| Cyp1a2-inh | 0.387 |
| Cyp1a2-sub | 0.545 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.68 |
| Cl | 6.617 |
| T12 | 0.182 |
| H-ht | 0.88 |
| Dili | 0.726 |
| Roa | 0.021 |
| Fdamdd | 0.971 |
| Skinsen | 0.491 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.853 |
| Bcf | 1.6 |
| Igc50 | 2.472 |
| Lc50 | 4.035 |
| Lc50dm | 5.348 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.591 |
| Nr-er | 0.076 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.08 |
| Sr-are | 0.432 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.184 |
| Sr-p53 | 0.213 |
| Vol | 356.942 |
| Dense | 1.023 |
| Flex | 17 |
| Nstereo | 0.294 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.908 |
| Fsp3 | 3.588 |
| Mce-18 | 0.611 |
| Natural product-likeness | 73.586 |
| Alarm nmr | -0.919 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |