| General Information | |
|---|---|
| ZINC ID | ZINC000003936485 |
| Molecular Weight (Da) | 454 |
| SMILES | Cc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)nn(CCCCCCl)c1-c1ccccc1 |
| Molecular Formula | C27Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.667 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 6.318 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.045 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.63 |
| Ilogp | 5.09 |
| Xlogp3 | 6.37 |
| Wlogp | 6.21 |
| Mlogp | 4.86 |
| Silicos-it log p | 6.24 |
| Consensus log p | 5.75 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.000248 |
| Esol solubility (mol/l) | 0.00000054 |
| Esol class | Poorly sol |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 0.0000324 |
| Ali solubility (mol/l) | 7.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.3 |
| Silicos-it solubility (mg/ml) | 0.0000023 |
| Silicos-it solubility (mol/l) | 5.06E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.472 |
| Logd | 5.08 |
| Logp | 6.441 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.60% |
| Vdss | 1.775 |
| Fu | 0.88% |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.828 |
| Cyp2c19-sub | 0.086 |
| Cl | 6.94 |
| T12 | 0.007 |
| H-ht | 0.882 |
| Dili | 0.144 |
| Roa | 0.685 |
| Fdamdd | 0.369 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.878 |
| Bcf | 3.107 |
| Igc50 | 4.844 |
| Lc50 | 6.094 |
| Lc50dm | 6.318 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.087 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.222 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.707 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.606 |
| Sr-mmp | 0.897 |
| Sr-p53 | 0.847 |
| Vol | 473.939 |
| Dense | 0.956 |
| Flex | 0.417 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.362 |
| Synth | 3.787 |
| Fsp3 | 0.63 |
| Mce-18 | 66.273 |
| Natural product-likeness | -0.879 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |