| General Information | |
|---|---|
| ZINC ID | ZINC000005602780 |
| Molecular Weight (Da) | 393 |
| SMILES | O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl1N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.355 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.412 |
| Activity (Ki) in nM | 3090.295 |
| 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 | 0.89189606 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 2.89 |
| Xlogp3 | 4.3 |
| Wlogp | 3.73 |
| Mlogp | 4.37 |
| Silicos-it log p | 4.83 |
| Consensus log p | 4.02 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 5.34E-03 |
| Esol solubility (mol/l) | 1.36E-05 |
| Esol class | Moderately |
| Ali log s | -5.24 |
| Ali solubility (mg/ml) | 2.28E-03 |
| Ali solubility (mol/l) | 5.81E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.83 |
| Silicos-it solubility (mg/ml) | 5.76E-07 |
| Silicos-it solubility (mol/l) | 1.47E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.834 |
| Logd | 3.846 |
| Logp | 3.603 |
| F (20%) | 0.992 |
| F (30%) | 0.004 |
| Mdck | 5.47E-05 |
| Ppb | 0.9857 |
| Vdss | 0.757 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.141 |
| Cyp1a2-sub | 0.097 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.333 |
| Cl | 8.244 |
| T12 | 0.658 |
| H-ht | 0.35 |
| Dili | 0.94 |
| Roa | 0.01 |
| Fdamdd | 0.024 |
| Skinsen | 0.296 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.004 |
| Bcf | 0.686 |
| Igc50 | 3.328 |
| Lc50 | 4.005 |
| Lc50dm | 4.477 |
| Nr-ar | 0.695 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.26 |
| Sr-are | 0.114 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.098 |
| Sr-mmp | 0.299 |
| Sr-p53 | 0.01 |
| Vol | 406.479 |
| Dense | 0.965 |
| 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 | 0.596 |
| Fsp3 | 1.983 |
| Mce-18 | 0.13 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.689 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |