| General Information | |
|---|---|
| ZINC ID | ZINC000028702473 |
| Molecular Weight (Da) | 408 |
| SMILES | CCc1ccccc1-c1nc(C(=O)NC2CCCCC2)cn1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.932 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.344 |
| Activity (Ki) in nM | 38.9045 |
| 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 | 1.127 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.44 |
| Xlogp3 | 6.18 |
| Wlogp | 5.82 |
| Mlogp | 4.43 |
| Silicos-it log p | 5.3 |
| Consensus log p | 5.23 |
| Esol log s | -6.3 |
| Esol solubility (mg/ml) | 0.000204 |
| Esol solubility (mol/l) | 0.0000005 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000458 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 0.00000255 |
| Silicos-it solubility (mol/l) | 6.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.636 |
| Logd | 4.632 |
| Logp | 6.142 |
| F (20%) | 0.012 |
| F (30%) | 0.974 |
| Mdck | - |
| Ppb | 97.97% |
| Vdss | 1.606 |
| Fu | 0.61% |
| Cyp1a2-inh | 0.687 |
| Cyp1a2-sub | 0.227 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.085 |
| Cl | 2.112 |
| T12 | 0.024 |
| H-ht | 0.542 |
| Dili | 0.846 |
| Roa | 0.448 |
| Fdamdd | 0.927 |
| Skinsen | 0.116 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.393 |
| Bcf | 1.461 |
| Igc50 | 4.649 |
| Lc50 | 5.174 |
| Lc50dm | 5.233 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.339 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.666 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.541 |
| Sr-are | 0.853 |
| Sr-atad5 | 0.568 |
| Sr-hse | 0.313 |
| Sr-mmp | 0.813 |
| Sr-p53 | 0.807 |
| Vol | 422.698 |
| Dense | 0.963 |
| 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 | 0.579 |
| Synth | 2.29 |
| Fsp3 | 0.333 |
| Mce-18 | 49.875 |
| Natural product-likeness | -1.127 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |