| General Information | |
|---|---|
| ZINC ID | ZINC000040915812 |
| Molecular Weight (Da) | 492 |
| SMILES | Cc1cc(Cl)cc(C)c1-c1c(C)c(C(=O)NN2CCCCC2)nn1-c1ccc(Cl)cc1Cl |
| Molecular Formula | C24Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.039 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 7.654 |
| Activity (Ki) in nM | 93.3254 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.88138055 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.7 |
| Xlogp3 | 7.22 |
| Wlogp | 6.17 |
| Mlogp | 5.49 |
| Silicos-it log p | 6.11 |
| Consensus log p | 5.94 |
| Esol log s | -7.5 |
| Esol solubility (mg/ml) | 0.0000155 |
| Esol solubility (mol/l) | 3.15E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.1 |
| Ali solubility (mg/ml) | 0.00000394 |
| Ali solubility (mol/l) | 0 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.01 |
| Silicos-it solubility (mg/ml) | 0.00000048 |
| Silicos-it solubility (mol/l) | 9.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.218 |
| Logd | 5.241 |
| Logp | 6.193 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 99.98% |
| Vdss | 1.544 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.881 |
| Cl | 7.26 |
| T12 | 0.02 |
| H-ht | 0.684 |
| Dili | 0.956 |
| Roa | 0.228 |
| Fdamdd | 0.376 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.759 |
| Bcf | 3.025 |
| Igc50 | 5.119 |
| Lc50 | 6.419 |
| Lc50dm | 6.146 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.963 |
| Nr-aromatase | 0.897 |
| Nr-er | 0.662 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.148 |
| Sr-are | 0.867 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.575 |
| Sr-mmp | 0.915 |
| Sr-p53 | 0.946 |
| Vol | 464.117 |
| Dense | 1.056 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.45 |
| Synth | 2.714 |
| Fsp3 | 0.333 |
| Mce-18 | 57.812 |
| Natural product-likeness | -1.23 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |