| General Information | |
|---|---|
| ZINC ID | ZINC000084688478 |
| Molecular Weight (Da) | 372 |
| SMILES | CCc1c(C(=O)NCCc2ccc([N+](=O)[O-])cc2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C19Cl1N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.681 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.65 |
| Activity (Ki) in nM | 363.078 |
| Polar Surface Area (PSA) | 88.03 |
| 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 | 1.00832963 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.21 |
| Ilogp | 2.55 |
| Xlogp3 | 4.87 |
| Wlogp | 4.26 |
| Mlogp | 2.55 |
| Silicos-it log p | 3.28 |
| Consensus log p | 3.5 |
| Esol log s | -5.18 |
| Esol solubility (mg/ml) | 0.00247 |
| Esol solubility (mol/l) | 0.00000663 |
| Esol class | Moderately |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 0.000115 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.34 |
| Silicos-it solubility (mg/ml) | 0.0000169 |
| Silicos-it solubility (mol/l) | 4.54E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.11 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.409 |
| Logd | 4.444 |
| Logp | 4.886 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 99.07% |
| Vdss | 0.98 |
| Fu | 0.72% |
| Cyp1a2-inh | 0.964 |
| Cyp1a2-sub | 0.34 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.119 |
| T12 | 0.128 |
| H-ht | 0.353 |
| Dili | 0.281 |
| Roa | 0.265 |
| Fdamdd | 0.923 |
| Skinsen | 0.736 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.615 |
| Bcf | 0.844 |
| Igc50 | 4.523 |
| Lc50 | 5.32 |
| Lc50dm | 6.051 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.243 |
| Nr-er-lbd | 0.094 |
| Nr-ppar-gamma | 0.06 |
| Sr-are | 0.582 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.193 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.559 |
| Vol | 362.355 |
| Dense | 1.024 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.501 |
| Synth | 2.209 |
| Fsp3 | 0.211 |
| Mce-18 | 18 |
| Natural product-likeness | -1.24 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |