| General Information | |
|---|---|
| ZINC ID | ZINC000040977274 |
| Molecular Weight (Da) | 379 |
| SMILES | CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1 |
| Molecular Formula | C18Cl1F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.936 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 4.796 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 76.98 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.94697368 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.8 |
| Xlogp3 | 5.35 |
| Wlogp | 5.09 |
| Mlogp | 3.33 |
| Silicos-it log p | 4.9 |
| Consensus log p | 4.49 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00106 |
| Esol solubility (mol/l) | 0.0000028 |
| Esol class | Moderately |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.0000723 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000335 |
| Silicos-it solubility (mol/l) | 8.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.065 |
| Logd | 3.969 |
| Logp | 4.539 |
| F (20%) | 0.001 |
| F (30%) | 0.025 |
| Mdck | 8.96E-06 |
| Ppb | 0.9947 |
| Vdss | 1.912 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.963 |
| Cyp1a2-sub | 0.859 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.058 |
| Cl | 1.609 |
| T12 | 0.059 |
| H-ht | 0.982 |
| Dili | 0.979 |
| Roa | 0.246 |
| Fdamdd | 0.922 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.978 |
| Bcf | 2.529 |
| Igc50 | 4.592 |
| Lc50 | 5.755 |
| Lc50dm | 5.895 |
| Nr-ar | 0.597 |
| Nr-ar-lbd | 0.05 |
| Nr-ahr | 0.554 |
| Nr-aromatase | 0.036 |
| Nr-er | 0.499 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.064 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.271 |
| Sr-p53 | 0.13 |
| Vol | 358.606 |
| Dense | 1.054 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.672 |
| Synth | 3.261 |
| Fsp3 | 0.389 |
| Mce-18 | 19 |
| Natural product-likeness | -1.744 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |