| General Information | |
|---|---|
| ZINC ID | ZINC000036294716 |
| Molecular Weight (Da) | 507 |
| SMILES | COc1cc(Cl)ccc1-c1nc(C(=O)NN2C[C@@H]3CCC[C@H]3C2)nn1-c1ccc(Cl)cc1Cl |
| Molecular Formula | C23Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.637 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 5.504 |
| Activity (Ki) in nM | 269.154 |
| Polar Surface Area (PSA) | 72.28 |
| 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 | 0.9404416 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.19 |
| Xlogp3 | 6.34 |
| Wlogp | 4.9 |
| Mlogp | 4.62 |
| Silicos-it log p | 4.1 |
| Consensus log p | 4.83 |
| Esol log s | -6.96 |
| Esol solubility (mg/ml) | 0.0000554 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.65 |
| Ali solubility (mg/ml) | 0.0000114 |
| Ali solubility (mol/l) | 2.25E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.0000107 |
| Silicos-it solubility (mol/l) | 2.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.933 |
| Logd | 4.447 |
| Logp | 5.493 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.52% |
| Vdss | 0.169 |
| Fu | 1.32% |
| Cyp1a2-inh | 0.385 |
| Cyp1a2-sub | 0.876 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.8 |
| Cl | 2.733 |
| T12 | 0.051 |
| H-ht | 0.981 |
| Dili | 0.983 |
| Roa | 0.397 |
| Fdamdd | 0.812 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.831 |
| Bcf | 2.301 |
| Igc50 | 4.844 |
| Lc50 | 5.789 |
| Lc50dm | 4.83 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.067 |
| Sr-are | 0.93 |
| Sr-atad5 | 0.711 |
| Sr-hse | 0.359 |
| Sr-mmp | 0.836 |
| Sr-p53 | 0.967 |
| Vol | 458.051 |
| Dense | 1.103 |
| Flex | 0.222 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.51 |
| Synth | 3.508 |
| Fsp3 | 0.348 |
| Mce-18 | 96.645 |
| Natural product-likeness | -1.124 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |