| General Information | |
|---|---|
| ZINC ID | ZINC000040918895 |
| Molecular Weight (Da) | 364 |
| SMILES | O=C(NCCCc1ccccc1)[C@H](c1ccccc1)c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl1N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.527 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.593 |
| Activity (Ki) in nM | 2398.833 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 1.086 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.68 |
| Xlogp3 | 5.77 |
| Wlogp | 5.22 |
| Mlogp | 5.09 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.17 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 0.000701 |
| Esol solubility (mol/l) | 0.00000193 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.000258 |
| Ali solubility (mol/l) | 0.0000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.26 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 5.48E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.42 |
| 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 | 3 |
| Synthetic accessibility | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.835 |
| Logd | 4.494 |
| Logp | 5.343 |
| F (20%) | 0.973 |
| F (30%) | 0.056 |
| Mdck | 8.95E-06 |
| Ppb | 0.9834 |
| Vdss | 1.893 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.391 |
| Cyp1a2-sub | 0.818 |
| Cyp2c19-inh | 0.964 |
| Cyp2c19-sub | 0.447 |
| Cl | 4.763 |
| T12 | 0.072 |
| H-ht | 0.474 |
| Dili | 0.112 |
| Roa | 0.03 |
| Fdamdd | 0.236 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.095 |
| Bcf | 2.161 |
| Igc50 | 4.737 |
| Lc50 | 5.913 |
| Lc50dm | 6.194 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.085 |
| Nr-er | 0.502 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.885 |
| Sr-are | 0.104 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.862 |
| Sr-p53 | 0.611 |
| Vol | 389.328 |
| Dense | 0.933 |
| Flex | 0.421 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.573 |
| Synth | 2.192 |
| Fsp3 | 0.174 |
| Mce-18 | 30 |
| Natural product-likeness | -0.834 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |