| General Information | |
|---|---|
| ZINC ID | ZINC000000656329 |
| Molecular Weight (Da) | 456 |
| SMILES | COc1ccc(OC)c(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2)c1 |
| Molecular Formula | C23N3O5S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.014 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 2.47 |
| Activity (Ki) in nM | 1.349 |
| Polar Surface Area (PSA) | 106.21 |
| 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 | 0.74506378 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.55 |
| Xlogp3 | 2.7 |
| Wlogp | 3.85 |
| Mlogp | 1 |
| Silicos-it log p | 2.53 |
| Consensus log p | 2.53 |
| Esol log s | -4.12 |
| Esol solubility (mg/ml) | 3.44E-02 |
| Esol solubility (mol/l) | 7.56E-05 |
| Esol class | Moderately |
| Ali log s | -4.58 |
| Ali solubility (mg/ml) | 1.19E-02 |
| Ali solubility (mol/l) | 2.61E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.64 |
| Silicos-it solubility (mg/ml) | 1.04E-05 |
| Silicos-it solubility (mol/l) | 2.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.16 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.026 |
| Logd | 2.526 |
| Logp | 2.735 |
| F (20%) | 0.003 |
| F (30%) | 0.023 |
| Mdck | 1.95E-05 |
| Ppb | 0.9701 |
| Vdss | 0.513 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.356 |
| Cyp1a2-sub | 0.261 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.875 |
| Cl | 6.933 |
| T12 | 0.569 |
| H-ht | 0.581 |
| Dili | 0.989 |
| Roa | 0.059 |
| Fdamdd | 0.039 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.007 |
| Bcf | 0.554 |
| Igc50 | 3.127 |
| Lc50 | 3.841 |
| Lc50dm | 3.61 |
| Nr-ar | 0.393 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.164 |
| Nr-er | 0.146 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.572 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.365 |
| Sr-p53 | 0.007 |
| Vol | 449.781 |
| Dense | 1.012 |
| Flex | 21 |
| Nstereo | 0.476 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.533 |
| Fsp3 | 2.189 |
| Mce-18 | 0.217 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.654 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |