| General Information | |
|---|---|
| ZINC ID | ZINC000028569445 |
| Molecular Weight (Da) | 503 |
| SMILES | COc1c(NC(C)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O |
| Molecular Formula | C24Cl3N3O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.138 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 6.079 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 73.22 |
| 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 | 0.963 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.62 |
| Xlogp3 | 5.03 |
| Wlogp | 6 |
| Mlogp | 4.52 |
| Silicos-it log p | 6.2 |
| Consensus log p | 5.07 |
| Esol log s | -6.29 |
| Esol solubility (mg/ml) | 0.000258 |
| Esol solubility (mol/l) | 0.00000051 |
| Esol class | Poorly sol |
| Ali log s | -6.31 |
| Ali solubility (mg/ml) | 0.000247 |
| Ali solubility (mol/l) | 0.00000049 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.01 |
| Silicos-it solubility (mg/ml) | 4.88E-08 |
| Silicos-it solubility (mol/l) | 9.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.596 |
| Logd | 3.814 |
| Logp | 5.519 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 1.42E-05 |
| Ppb | 0.9967 |
| Vdss | 0.308 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.534 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.148 |
| Cl | 2.741 |
| T12 | 0.074 |
| H-ht | 0.706 |
| Dili | 0.952 |
| Roa | 0.044 |
| Fdamdd | 0.113 |
| Skinsen | 0.074 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.348 |
| Bcf | 3.585 |
| Igc50 | 4.897 |
| Lc50 | 6.783 |
| Lc50dm | 6.538 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.241 |
| Nr-ahr | 0.959 |
| Nr-aromatase | 0.335 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.875 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.218 |
| Sr-hse | 0.629 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.925 |
| Vol | 462.791 |
| Dense | 1.083 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.361 |
| Synth | 2.564 |
| Fsp3 | 0.125 |
| Mce-18 | 26 |
| Natural product-likeness | -0.833 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |