| General Information | |
|---|---|
| ZINC ID | ZINC000035246511 |
| Molecular Weight (Da) | 450 |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccccc1)C(=O)[C@@H](C)Cl |
| Molecular Formula | C26Cl1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.627 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.049 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 45.55 |
| 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 | 0.99788588 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.26 |
| Xlogp3 | 4.79 |
| Wlogp | 4.46 |
| Mlogp | 3.39 |
| Silicos-it log p | 4.07 |
| Consensus log p | 4.2 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00161 |
| Esol solubility (mol/l) | 0.00000358 |
| Esol class | Moderately |
| Ali log s | -5.48 |
| Ali solubility (mg/ml) | 0.0015 |
| Ali solubility (mol/l) | 0.00000332 |
| Ali class | Moderately |
| Silicos-it logsw | -7.36 |
| Silicos-it solubility (mg/ml) | 0.0000196 |
| Silicos-it solubility (mol/l) | 4.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.282 |
| Logd | 3.854 |
| Logp | 4.904 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 97.25% |
| Vdss | 0.476 |
| Fu | 1.10% |
| Cyp1a2-inh | 0.054 |
| Cyp1a2-sub | 0.809 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.942 |
| Cl | 3.467 |
| T12 | 0.311 |
| H-ht | 0.824 |
| Dili | 0.971 |
| Roa | 0.045 |
| Fdamdd | 0.918 |
| Skinsen | 0.096 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.042 |
| Bcf | 1.27 |
| Igc50 | 4.124 |
| Lc50 | 5.549 |
| Lc50dm | 4.012 |
| Nr-ar | 0.236 |
| Nr-ar-lbd | 0.314 |
| Nr-ahr | 0.216 |
| Nr-aromatase | 0.641 |
| Nr-er | 0.694 |
| Nr-er-lbd | 0.672 |
| Nr-ppar-gamma | 0.36 |
| Sr-are | 0.79 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.434 |
| Vol | 463.443 |
| Dense | 0.969 |
| Flex | 0.391 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.467 |
| Synth | 3.25 |
| Fsp3 | 0.308 |
| Mce-18 | 70.353 |
| Natural product-likeness | -0.957 |
| Alarm nmr | 0 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |