| General Information | |
|---|---|
| ZINC ID | ZINC000071330023 |
| Molecular Weight (Da) | 410 |
| SMILES | Cc1ccc(Cl)cc1Cn1c(C(=O)NCC(C)(C)CO)cc2cc(C#N)ccc21 |
| Molecular Formula | C23Cl1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.141 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 4.726 |
| Activity (Ki) in nM | 0.5754 |
| Polar Surface Area (PSA) | 78.05 |
| 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 | 0.66 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.69 |
| Xlogp3 | 4.42 |
| Wlogp | 4.27 |
| Mlogp | 2.68 |
| Silicos-it log p | 4.84 |
| Consensus log p | 3.98 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.00336 |
| Esol solubility (mol/l) | 0.00000819 |
| Esol class | Moderately |
| Ali log s | -5.78 |
| Ali solubility (mg/ml) | 0.000685 |
| Ali solubility (mol/l) | 0.00000167 |
| Ali class | Moderately |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 0.0000148 |
| Silicos-it solubility (mol/l) | 3.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.02 |
| Logd | 3.771 |
| Logp | 4.708 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.33% |
| Vdss | 0.447 |
| Fu | 1.33% |
| Cyp1a2-inh | 0.825 |
| Cyp1a2-sub | 0.216 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.097 |
| Cl | 8.952 |
| T12 | 0.102 |
| H-ht | 0.688 |
| Dili | 0.377 |
| Roa | 0.058 |
| Fdamdd | 0.956 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.072 |
| Bcf | 0.726 |
| Igc50 | 4.165 |
| Lc50 | 5.034 |
| Lc50dm | 4.765 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.738 |
| Nr-aromatase | 0.799 |
| Nr-er | 0.18 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.057 |
| Sr-are | 0.335 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.522 |
| Sr-p53 | 0.723 |
| Vol | 420.112 |
| Dense | 0.974 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.638 |
| Synth | 2.574 |
| Fsp3 | 0.304 |
| Mce-18 | 21 |
| Natural product-likeness | -1.665 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |