| General Information | |
|---|---|
| ZINC ID | ZINC000028706548 |
| Molecular Weight (Da) | 449 |
| SMILES | COc1ccc(-c2c(C)c3c(n2-c2ccccc2Cl)CCN(C2CCCCC2)C3=O)cc1 |
| Molecular Formula | C27Cl1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.131 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.912 |
| Activity (Ki) in nM | 7.5858 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.05 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.37 |
| Ilogp | 4.55 |
| Xlogp3 | 6.29 |
| Wlogp | 6.06 |
| Mlogp | 4.62 |
| Silicos-it log p | 5.9 |
| Consensus log p | 5.49 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 0.0000864 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000708 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.31 |
| Silicos-it solubility (mg/ml) | 0.00000217 |
| Silicos-it solubility (mol/l) | 4.84E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.807 |
| Logd | 4.548 |
| Logp | 5.782 |
| F (20%) | 0.007 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 98.58% |
| Vdss | 0.709 |
| Fu | 1.13% |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.954 |
| Cyp2c19-inh | 0.85 |
| Cyp2c19-sub | 0.765 |
| Cl | 4.062 |
| T12 | 0.046 |
| H-ht | 0.874 |
| Dili | 0.924 |
| Roa | 0.938 |
| Fdamdd | 0.882 |
| Skinsen | 0.136 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.723 |
| Bcf | 2.431 |
| Igc50 | 5.16 |
| Lc50 | 6.058 |
| Lc50dm | 6.04 |
| Nr-ar | 0.539 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.291 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.435 |
| Nr-er-lbd | 0.075 |
| Nr-ppar-gamma | 0.071 |
| Sr-are | 0.737 |
| Sr-atad5 | 0.111 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.662 |
| Sr-p53 | 0.579 |
| Vol | 463.823 |
| Dense | 0.966 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.46 |
| Synth | 2.49 |
| Fsp3 | 0.37 |
| Mce-18 | 65.676 |
| Natural product-likeness | -0.644 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |