| General Information | |
|---|---|
| ZINC ID | ZINC000049037471 |
| Molecular Weight (Da) | 384 |
| SMILES | C[C@@H]1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1 |
| Molecular Formula | C21Cl2N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.149 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 6.05 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 39.19 |
| 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 | 1.001 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.44 |
| Xlogp3 | 5.62 |
| Wlogp | 6.08 |
| Mlogp | 4.15 |
| Silicos-it log p | 6.28 |
| Consensus log p | 5.11 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 0.000276 |
| Esol solubility (mol/l) | 0.00000071 |
| Esol class | Poorly sol |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 0.000239 |
| Ali solubility (mol/l) | 0.00000062 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 0.00000055 |
| Silicos-it solubility (mol/l) | 1.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.257 |
| Logd | 4.201 |
| Logp | 6.089 |
| F (20%) | 0.006 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 100.35% |
| Vdss | 0.621 |
| Fu | 1.04% |
| Cyp1a2-inh | 0.953 |
| Cyp1a2-sub | 0.18 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.056 |
| Cl | 4.978 |
| T12 | 0.024 |
| H-ht | 0.675 |
| Dili | 0.947 |
| Roa | 0.269 |
| Fdamdd | 0.703 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.271 |
| Respiratory | 0.168 |
| Bcf | 3.91 |
| Igc50 | 5.26 |
| Lc50 | 7.658 |
| Lc50dm | 6.67 |
| Nr-ar | 0.112 |
| Nr-ar-lbd | 0.285 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.838 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.229 |
| Nr-ppar-gamma | 0.283 |
| Sr-are | 0.81 |
| Sr-atad5 | 0.428 |
| Sr-hse | 0.399 |
| Sr-mmp | 0.799 |
| Sr-p53 | 0.897 |
| Vol | 370.181 |
| Dense | 1.035 |
| Flex | 0.083 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.538 |
| Synth | 2.84 |
| Fsp3 | 0.143 |
| Mce-18 | 69.667 |
| Natural product-likeness | -0.249 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |