| General Information | |
|---|---|
| ZINC ID | ZINC000028702475 |
| Molecular Weight (Da) | 410 |
| SMILES | COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cn1-c1ccc(Cl)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 | 95.4993 |
| 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 | 1.12991201 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.32 |
| Xlogp3 | 5.35 |
| Wlogp | 5.26 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.44 |
| Consensus log p | 4.61 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.25 |
| Logd | 4.2 |
| Logp | 5.281 |
| F (20%) | 0.004 |
| F (30%) | 0.394 |
| Mdck | - |
| Ppb | 97.19% |
| Vdss | 0.804 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.682 |
| Cyp1a2-sub | 0.593 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.147 |
| Cl | 2.675 |
| T12 | 0.056 |
| H-ht | 0.47 |
| Dili | 0.799 |
| Roa | 0.105 |
| Fdamdd | 0.928 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.543 |
| Bcf | 1.264 |
| Igc50 | 4.449 |
| Lc50 | 5.019 |
| Lc50dm | 5.178 |
| Nr-ar | 0.106 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.726 |
| Nr-aromatase | 0.739 |
| Nr-er | 0.688 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.372 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.842 |
| Sr-hse | 0.297 |
| Sr-mmp | 0.705 |
| Sr-p53 | 0.87 |
| 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 | 2.203 |
| Fsp3 | 0.304 |
| Mce-18 | 50.4 |
| Natural product-likeness | -1.152 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |