| General Information | |
|---|---|
| ZINC ID | ZINC000028702465 |
| Molecular Weight (Da) | 394 |
| SMILES | Cc1ccc(-n2cc(C(=O)NC3CCCCC3)nc2-c2ccccc2Cl)cc1 |
| Molecular Formula | C23Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.331 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.888 |
| Activity (Ki) in nM | 4.5709 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.252 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.26 |
| Xlogp3 | 5.75 |
| Wlogp | 5.56 |
| Mlogp | 4.22 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.94 |
| Esol log s | -6.02 |
| Esol solubility (mg/ml) | 0.000373 |
| Esol solubility (mol/l) | 0.00000094 |
| Esol class | Poorly sol |
| Ali log s | -6.5 |
| Ali solubility (mg/ml) | 0.000124 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.81 |
| Silicos-it solubility (mg/ml) | 0.00000609 |
| Silicos-it solubility (mol/l) | 1.55E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 1 |
| 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 | -6.379 |
| Logd | 4.317 |
| Logp | 5.665 |
| F (20%) | 0.019 |
| F (30%) | 0.941 |
| Mdck | - |
| Ppb | 97.72% |
| Vdss | 1.322 |
| Fu | 1.01% |
| Cyp1a2-inh | 0.51 |
| Cyp1a2-sub | 0.172 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.11 |
| Cl | 2.233 |
| T12 | 0.028 |
| H-ht | 0.555 |
| Dili | 0.908 |
| Roa | 0.396 |
| Fdamdd | 0.925 |
| Skinsen | 0.142 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.571 |
| Bcf | 1.266 |
| Igc50 | 4.541 |
| Lc50 | 5.076 |
| Lc50dm | 4.976 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.388 |
| Nr-aromatase | 0.724 |
| Nr-er | 0.725 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.382 |
| Sr-are | 0.821 |
| Sr-atad5 | 0.808 |
| Sr-hse | 0.3 |
| Sr-mmp | 0.727 |
| Sr-p53 | 0.662 |
| Vol | 405.402 |
| Dense | 0.97 |
| Flex | 0.208 |
| 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 | 0.63 |
| Synth | 2.188 |
| Fsp3 | 0.304 |
| Mce-18 | 50.4 |
| Natural product-likeness | -1.333 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |