| General Information | |
|---|---|
| ZINC ID | ZINC000040421037 |
| Molecular Weight (Da) | 401 |
| SMILES | Cc1c(C(=O)c2ccccc2)c(N)c(-c2ccccc2)n1Cc1ccc(Cl)cc1 |
| Molecular Formula | C25Cl1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.201 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 5.9 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 48.02 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.09731054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.75 |
| Xlogp3 | 6.16 |
| Wlogp | 5.99 |
| Mlogp | 3.92 |
| Silicos-it log p | 5.84 |
| Consensus log p | 5.13 |
| Esol log s | -6.46 |
| Esol solubility (mg/ml) | 0.000138 |
| Esol solubility (mol/l) | 0.00000034 |
| Esol class | Poorly sol |
| Ali log s | -6.95 |
| Ali solubility (mg/ml) | 0.0000448 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.25 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 5.60E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| Lipinski number of violations | 0 |
| 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 | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.922 |
| Logd | 4.599 |
| Logp | 5.489 |
| F (20%) | 0.703 |
| F (30%) | 0.41 |
| Mdck | 1.04E-05 |
| Ppb | 1.0034 |
| Vdss | 0.708 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.89 |
| Cyp1a2-sub | 0.482 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.066 |
| Cl | 7.373 |
| T12 | 0.022 |
| H-ht | 0.195 |
| Dili | 0.923 |
| Roa | 0.06 |
| Fdamdd | 0.891 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.248 |
| Respiratory | 0.081 |
| Bcf | 2.323 |
| Igc50 | 5.118 |
| Lc50 | 6.101 |
| Lc50dm | 6.813 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.854 |
| Nr-er-lbd | 0.526 |
| Nr-ppar-gamma | 0.245 |
| Sr-are | 0.857 |
| Sr-atad5 | 0.375 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.902 |
| Sr-p53 | 0.487 |
| Vol | 421.088 |
| Dense | 0.95 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.419 |
| Synth | 2.115 |
| Fsp3 | 0.08 |
| Mce-18 | 22 |
| Natural product-likeness | -0.802 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |