| General Information | |
|---|---|
| ZINC ID | ZINC000040430036 |
| Molecular Weight (Da) | 398 |
| SMILES | Clc1cccc(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)c1Cl |
| Molecular Formula | C23Cl2N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.704 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 6.051 |
| Activity (Ki) in nM | 6.026 |
| Polar Surface Area (PSA) | 12.47 |
| 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 | 1.17337524 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.14 |
| Xlogp3 | 5.79 |
| Wlogp | 5.38 |
| Mlogp | 4.85 |
| Silicos-it log p | 6.21 |
| Consensus log p | 5.27 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 2.59E-04 |
| Esol solubility (mol/l) | 6.51E-07 |
| Esol class | Poorly sol |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 6.01E-04 |
| Ali solubility (mol/l) | 1.51E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.95 |
| Silicos-it solubility (mg/ml) | 4.51E-07 |
| Silicos-it solubility (mol/l) | 1.13E-09 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.967 |
| Logd | 4.295 |
| Logp | 5.869 |
| F (20%) | 0.973 |
| F (30%) | 0.568 |
| Mdck | 1.44E-05 |
| Ppb | 0.9916 |
| Vdss | 1.973 |
| Fu | 0.0095 |
| Cyp1a2-inh | 0.699 |
| Cyp1a2-sub | 0.895 |
| Cyp2c19-inh | 0.734 |
| Cyp2c19-sub | 0.064 |
| Cl | 9.703 |
| T12 | 0.013 |
| H-ht | 0.269 |
| Dili | 0.927 |
| Roa | 0.652 |
| Fdamdd | 0.627 |
| Skinsen | 0.514 |
| Ec | 0.004 |
| Ei | 0.024 |
| Respiratory | 0.914 |
| Bcf | 3.539 |
| Igc50 | 5.244 |
| Lc50 | 6.868 |
| Lc50dm | 6.711 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.299 |
| Nr-ahr | 0.136 |
| Nr-aromatase | 0.745 |
| Nr-er | 0.733 |
| Nr-er-lbd | 0.086 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.673 |
| Sr-atad5 | 0.092 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.553 |
| Sr-p53 | 0.527 |
| Vol | 398.619 |
| Dense | 0.996 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.516 |
| Fsp3 | 2.456 |
| Mce-18 | 0.217 |
| Natural product-likeness | 65.714 |
| Alarm nmr | -1.131 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |