| General Information | |
|---|---|
| ZINC ID | ZINC000034659887 |
| Molecular Weight (Da) | 366 |
| SMILES | C[C@]1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC1(Cl)Cl |
| Molecular Formula | C19Cl2N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.686 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.673 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9294098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.42 |
| Xlogp3 | 3.84 |
| Wlogp | 4.83 |
| Mlogp | 3.08 |
| Silicos-it log p | 5.03 |
| Consensus log p | 4.04 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 0.0105 |
| Esol solubility (mol/l) | 0.0000286 |
| Esol class | Moderately |
| Ali log s | -4.19 |
| Ali solubility (mg/ml) | 0.0236 |
| Ali solubility (mol/l) | 0.0000643 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.000301 |
| Silicos-it solubility (mol/l) | 0.00000082 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.643 |
| Logd | 3.797 |
| Logp | 4.506 |
| F (20%) | 0.005 |
| F (30%) | 0.01 |
| Mdck | 2.69E-05 |
| Ppb | 0.9585 |
| Vdss | 1.233 |
| Fu | 0.0241 |
| Cyp1a2-inh | 0.821 |
| Cyp1a2-sub | 0.699 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.188 |
| Cl | 6.577 |
| T12 | 0.05 |
| H-ht | 0.396 |
| Dili | 0.239 |
| Roa | 0.735 |
| Fdamdd | 0.833 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.224 |
| Respiratory | 0.659 |
| Bcf | 2.234 |
| Igc50 | 4.357 |
| Lc50 | 4.853 |
| Lc50dm | 5.706 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.322 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.516 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.349 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.209 |
| Sr-mmp | 0.384 |
| Sr-p53 | 0.407 |
| Vol | 348.771 |
| Dense | 1.047 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.573 |
| Synth | 3.213 |
| Fsp3 | 0.526 |
| Mce-18 | 85.241 |
| Natural product-likeness | -0.603 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |