| General Information | |
|---|---|
| ZINC ID | ZINC000028702467 |
| Molecular Weight (Da) | 410 |
| SMILES | COc1ccc(-n2cc(C(=O)NC3CCCCC3)nc2-c2ccccc2Cl)cc1 |
| Molecular Formula | C23Cl1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.753 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.385 |
| Activity (Ki) in nM | 8.9125 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 1.13 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.27 |
| Xlogp3 | 5.35 |
| Wlogp | 5.26 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.44 |
| Consensus log p | 4.6 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 0.000665 |
| Esol solubility (mol/l) | 0.00000162 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 0.000214 |
| Ali solubility (mol/l) | 0.00000052 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 0.0000119 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.307 |
| Logd | 4.191 |
| Logp | 5.235 |
| F (20%) | 0.006 |
| F (30%) | 0.863 |
| Mdck | - |
| Ppb | 97.52% |
| Vdss | 0.689 |
| Fu | 1.01% |
| Cyp1a2-inh | 0.543 |
| Cyp1a2-sub | 0.454 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.126 |
| Cl | 2.635 |
| T12 | 0.038 |
| H-ht | 0.516 |
| Dili | 0.896 |
| Roa | 0.274 |
| Fdamdd | 0.93 |
| Skinsen | 0.181 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.642 |
| Bcf | 1.39 |
| Igc50 | 4.542 |
| Lc50 | 5.076 |
| Lc50dm | 5.322 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.448 |
| Nr-aromatase | 0.817 |
| Nr-er | 0.778 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.211 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.866 |
| Sr-hse | 0.19 |
| Sr-mmp | 0.72 |
| Sr-p53 | 0.854 |
| Vol | 414.192 |
| Dense | 0.988 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.625 |
| Synth | 2.194 |
| Fsp3 | 0.304 |
| Mce-18 | 50.4 |
| Natural product-likeness | -1.201 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |