| General Information | |
|---|---|
| ZINC ID | ZINC000040424908 |
| Molecular Weight (Da) | 437 |
| SMILES | O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1 |
| Molecular Formula | C18Cl1F1N6O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.3 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.355 |
| Activity (Ki) in nM | 208.93 |
| Polar Surface Area (PSA) | 125.28 |
| 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 | 1.01356911 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.17 |
| Xlogp3 | 3.71 |
| Wlogp | 3.79 |
| Mlogp | 2.75 |
| Silicos-it log p | 4.34 |
| Consensus log p | 3.55 |
| Esol log s | -4.83 |
| Esol solubility (mg/ml) | 0.00643 |
| Esol solubility (mol/l) | 0.0000147 |
| Esol class | Moderately |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 0.000406 |
| Ali solubility (mol/l) | 0.00000092 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.74 |
| Silicos-it solubility (mg/ml) | 0.000079 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| 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 | -5.103 |
| Logd | 3.273 |
| Logp | 4.004 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.16% |
| Vdss | 0.465 |
| Fu | 1.99% |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.594 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.056 |
| Cl | 1.101 |
| T12 | 0.033 |
| H-ht | 0.992 |
| Dili | 0.984 |
| Roa | 0.701 |
| Fdamdd | 0.616 |
| Skinsen | 0.266 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.917 |
| Bcf | 1.167 |
| Igc50 | 3.173 |
| Lc50 | 3.165 |
| Lc50dm | 4.908 |
| Nr-ar | 0.301 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.043 |
| Nr-er | 0.422 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.756 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.204 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.489 |
| Sr-p53 | 0.303 |
| Vol | 387.915 |
| Dense | 1.124 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.658 |
| Synth | 3.012 |
| Fsp3 | 0.389 |
| Mce-18 | 50.4 |
| Natural product-likeness | -2.504 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |