| General Information | |
|---|---|
| ZINC ID | ZINC000045301519 |
| Molecular Weight (Da) | 469 |
| SMILES | Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1 |
| Molecular Formula | C25Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.709 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 5.879 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.998 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.44 |
| Ilogp | 4.14 |
| Xlogp3 | 6.53 |
| Wlogp | 5.98 |
| Mlogp | 5.12 |
| Silicos-it log p | 4.53 |
| Consensus log p | 5.26 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 0.0000585 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.42 |
| Ali solubility (mg/ml) | 0.000018 |
| Ali solubility (mol/l) | 3.84E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.37 |
| Silicos-it solubility (mg/ml) | 0.00002 |
| Silicos-it solubility (mol/l) | 4.27E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| Lipinski number of violations | 1 |
| 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 | 5.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.559 |
| Logd | 4.934 |
| Logp | 5.995 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.32% |
| Vdss | 1.118 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.291 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.098 |
| Cl | 1.455 |
| T12 | 0.03 |
| H-ht | 0.5 |
| Dili | 0.785 |
| Roa | 0.116 |
| Fdamdd | 0.813 |
| Skinsen | 0.111 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.425 |
| Bcf | 3.535 |
| Igc50 | 4.627 |
| Lc50 | 5.721 |
| Lc50dm | 5.663 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.391 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.054 |
| Sr-are | 0.86 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.915 |
| Sr-mmp | 0.91 |
| Sr-p53 | 0.956 |
| Vol | 451.725 |
| Dense | 1.036 |
| Flex | 0.172 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.511 |
| Synth | 3.938 |
| Fsp3 | 0.44 |
| Mce-18 | 84.333 |
| Natural product-likeness | -1.648 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |