| General Information | |
|---|---|
| ZINC ID | ZINC000095573472 |
| Molecular Weight (Da) | 372 |
| SMILES | Cc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C24N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.591 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 4.234 |
| Activity (Ki) in nM | 109.648 |
| 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 | 0.86650514 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 2.86 |
| Xlogp3 | 4.04 |
| Wlogp | 3.39 |
| Mlogp | 3.7 |
| Silicos-it log p | 4.72 |
| Consensus log p | 3.74 |
| Esol log s | -4.58 |
| Esol solubility (mg/ml) | 0.00988 |
| Esol solubility (mol/l) | 0.0000265 |
| Esol class | Moderately |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 0.00403 |
| Ali solubility (mol/l) | 0.0000108 |
| Ali class | Moderately |
| Silicos-it logsw | -8.62 |
| Silicos-it solubility (mg/ml) | 0.00000089 |
| Silicos-it solubility (mol/l) | 2.39E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| Lipinski number of violations | 0 |
| 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 | -3.679 |
| Logd | 3.742 |
| Logp | 3.35 |
| F (20%) | 0.995 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 98.16% |
| Vdss | 0.802 |
| Fu | 2.34% |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.083 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.668 |
| Cl | 9.097 |
| T12 | 0.755 |
| H-ht | 0.428 |
| Dili | 0.937 |
| Roa | 0.007 |
| Fdamdd | 0.023 |
| Skinsen | 0.369 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.003 |
| Bcf | 0.657 |
| Igc50 | 3.14 |
| Lc50 | 3.852 |
| Lc50dm | 3.969 |
| Nr-ar | 0.708 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.27 |
| Sr-are | 0.105 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.21 |
| Sr-mmp | 0.247 |
| Sr-p53 | 0.004 |
| Vol | 408.564 |
| Dense | 0.911 |
| Flex | 0.45 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.621 |
| Synth | 1.971 |
| Fsp3 | 0.167 |
| Mce-18 | 16 |
| Natural product-likeness | -0.589 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |