| General Information | |
|---|---|
| ZINC ID | ZINC000001027020 |
| Molecular Weight (Da) | 357 |
| SMILES | O=C(OCc1ccco1)c1cnc(N2CCOCC2)nc1C(F)(F)F |
| Molecular Formula | C15F3N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 78.185 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 2.186 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 77.69 |
| 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 | 0.94932979 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.69 |
| Xlogp3 | 1.65 |
| Wlogp | 2.9 |
| Mlogp | 0.86 |
| Silicos-it log p | 2.59 |
| Consensus log p | 2.14 |
| Esol log s | -3.02 |
| Esol solubility (mg/ml) | 3.38E-01 |
| Esol solubility (mol/l) | 9.46E-04 |
| Esol class | Soluble |
| Ali log s | -2.89 |
| Ali solubility (mg/ml) | 4.55E-01 |
| Ali solubility (mol/l) | 1.27E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.5 |
| Silicos-it solubility (mg/ml) | 1.12E-02 |
| Silicos-it solubility (mol/l) | 3.13E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| 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 | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.002 |
| Logd | 2.813 |
| Logp | 2.216 |
| F (20%) | 0.152 |
| F (30%) | 0.009 |
| Mdck | 2.36E-05 |
| Ppb | 0.9587 |
| Vdss | 2.715 |
| Fu | 0.0248 |
| Cyp1a2-inh | 0.954 |
| Cyp1a2-sub | 0.465 |
| Cyp2c19-inh | 0.95 |
| Cyp2c19-sub | 0.103 |
| Cl | 7.328 |
| T12 | 0.244 |
| H-ht | 0.564 |
| Dili | 0.948 |
| Roa | 0.169 |
| Fdamdd | 0.578 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.575 |
| Bcf | 0.886 |
| Igc50 | 3.351 |
| Lc50 | 4.707 |
| Lc50dm | 5.69 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.128 |
| Nr-aromatase | 0.106 |
| Nr-er | 0.422 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.153 |
| Sr-are | 0.566 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.094 |
| Sr-mmp | 0.027 |
| Sr-p53 | 0.32 |
| Vol | 312.862 |
| Dense | 1.141 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.777 |
| Fsp3 | 2.546 |
| Mce-18 | 0.4 |
| Natural product-likeness | 42.857 |
| Alarm nmr | -1.837 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |