| General Information | |
|---|---|
| ZINC ID | ZINC000045338772 |
| Molecular Weight (Da) | 513 |
| SMILES | N#Cc1ccc(C(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1 |
| Molecular Formula | C27Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.338 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 7.34 |
| Activity (Ki) in nM | 5.1286 |
| Polar Surface Area (PSA) | 56.13 |
| 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 | 0.786 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.47 |
| Xlogp3 | 7.25 |
| Wlogp | 6.59 |
| Mlogp | 5.17 |
| Silicos-it log p | 6.65 |
| Consensus log p | 6.03 |
| Esol log s | -7.52 |
| Esol solubility (mg/ml) | 0.0000156 |
| Esol solubility (mol/l) | 3.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.25 |
| Ali solubility (mg/ml) | 0.00000286 |
| Ali solubility (mol/l) | 5.58E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.24 |
| Silicos-it solubility (mg/ml) | 2.92E-08 |
| Silicos-it solubility (mol/l) | 5.69E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.28 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.333 |
| Logd | 4.642 |
| Logp | 6.598 |
| F (20%) | 0.003 |
| F (30%) | 0.553 |
| Mdck | - |
| Ppb | 100.45% |
| Vdss | 0.851 |
| Fu | 0.54% |
| Cyp1a2-inh | 0.38 |
| Cyp1a2-sub | 0.264 |
| Cyp2c19-inh | 0.795 |
| Cyp2c19-sub | 0.09 |
| Cl | 6.027 |
| T12 | 0.029 |
| H-ht | 0.949 |
| Dili | 0.942 |
| Roa | 0.451 |
| Fdamdd | 0.954 |
| Skinsen | 0.417 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.519 |
| Bcf | 2.643 |
| Igc50 | 5.229 |
| Lc50 | 6.113 |
| Lc50dm | 6.043 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.182 |
| Nr-aromatase | 0.782 |
| Nr-er | 0.593 |
| Nr-er-lbd | 0.074 |
| Nr-ppar-gamma | 0.163 |
| Sr-are | 0.874 |
| Sr-atad5 | 0.181 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.836 |
| Sr-p53 | 0.839 |
| Vol | 497.098 |
| Dense | 1.028 |
| Flex | 0.269 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.377 |
| Synth | 3.109 |
| Fsp3 | 0.259 |
| Mce-18 | 75.765 |
| Natural product-likeness | -1.217 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |