| General Information | |
|---|---|
| ZINC ID | ZINC000095577030 |
| Molecular Weight (Da) | 462 |
| SMILES | O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.965 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.741 |
| Activity (Ki) in nM | 154.882 |
| Polar Surface Area (PSA) | 58.2 |
| 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 | 0.85800111 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.59 |
| Xlogp3 | 5.55 |
| Wlogp | 5.04 |
| Mlogp | 5.32 |
| Silicos-it log p | 6.12 |
| Consensus log p | 5.13 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 4.12E-04 |
| Esol solubility (mol/l) | 8.92E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 1.35E-04 |
| Ali solubility (mol/l) | 2.93E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10 |
| Silicos-it solubility (mg/ml) | 4.61E-08 |
| Silicos-it solubility (mol/l) | 9.98E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.513 |
| Logd | 3.803 |
| Logp | 5.069 |
| F (20%) | 0.031 |
| F (30%) | 0.002 |
| Mdck | 1.14E-05 |
| Ppb | 1.0007 |
| Vdss | 1.019 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.41 |
| Cyp1a2-sub | 0.52 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.232 |
| Cl | 6.072 |
| T12 | 0.15 |
| H-ht | 0.223 |
| Dili | 0.939 |
| Roa | 0.036 |
| Fdamdd | 0.112 |
| Skinsen | 0.18 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.003 |
| Bcf | 1.68 |
| Igc50 | 4.048 |
| Lc50 | 4.619 |
| Lc50dm | 5.593 |
| Nr-ar | 0.761 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.312 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.386 |
| Sr-are | 0.39 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.559 |
| Sr-p53 | 0.396 |
| Vol | 436.901 |
| Dense | 1.053 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.465 |
| Fsp3 | 2.076 |
| Mce-18 | 0.13 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.596 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |