| General Information | |
|---|---|
| ZINC ID | ZINC000014982453 |
| Molecular Weight (Da) | 358 |
| SMILES | COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1 |
| Molecular Formula | C19Cl1N1O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.08 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 4.361 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 60.7 |
| 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 | 1.02370894 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.5 |
| Xlogp3 | 4.39 |
| Wlogp | 4.68 |
| Mlogp | 2.38 |
| Silicos-it log p | 4.3 |
| Consensus log p | 3.85 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 0.00419 |
| Esol solubility (mol/l) | 0.0000117 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 0.00149 |
| Ali solubility (mol/l) | 0.00000416 |
| Ali class | Moderately |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000121 |
| Silicos-it solubility (mol/l) | 3.37E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| 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 | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.299 |
| Logd | 3.242 |
| Logp | 4.947 |
| F (20%) | 0.007 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 100.64% |
| Vdss | 0.623 |
| Fu | 1.06% |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.931 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.081 |
| Cl | 5.221 |
| T12 | 0.118 |
| H-ht | 0.223 |
| Dili | 0.951 |
| Roa | 0.138 |
| Fdamdd | 0.69 |
| Skinsen | 0.378 |
| Ec | 0.003 |
| Ei | 0.241 |
| Respiratory | 0.342 |
| Bcf | 2.494 |
| Igc50 | 4.75 |
| Lc50 | 5.984 |
| Lc50dm | 6.647 |
| Nr-ar | 0.229 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.716 |
| Nr-er | 0.942 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.117 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.931 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.838 |
| Vol | 349.151 |
| Dense | 1.023 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.707 |
| Synth | 1.913 |
| Fsp3 | 0.105 |
| Mce-18 | 17 |
| Natural product-likeness | -1.368 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |