| General Information | |
|---|---|
| ZINC ID | ZINC000000643603 |
| Molecular Weight (Da) | 388 |
| SMILES | COc1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C24N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.013 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 3.731 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 67.43 |
| 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 | 0.67197728 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 2.77 |
| Xlogp3 | 3.64 |
| Wlogp | 3.09 |
| Mlogp | 3.13 |
| Silicos-it log p | 4.26 |
| Consensus log p | 3.38 |
| Esol log s | -4.34 |
| Esol solubility (mg/ml) | 1.77E-02 |
| Esol solubility (mol/l) | 4.56E-05 |
| Esol class | Moderately |
| Ali log s | -4.74 |
| Ali solubility (mg/ml) | 7.00E-03 |
| Ali solubility (mol/l) | 1.80E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -8.35 |
| Silicos-it solubility (mg/ml) | 1.74E-06 |
| Silicos-it solubility (mol/l) | 4.48E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 2.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.587 |
| Logd | 3.468 |
| Logp | 2.948 |
| F (20%) | 0.988 |
| F (30%) | 0.008 |
| Mdck | 8.19E-05 |
| Ppb | 0.9804 |
| Vdss | 0.571 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.068 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.727 |
| Cl | 9.858 |
| T12 | 0.751 |
| H-ht | 0.513 |
| Dili | 0.929 |
| Roa | 0.007 |
| Fdamdd | 0.025 |
| Skinsen | 0.325 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.004 |
| Bcf | 0.67 |
| Igc50 | 3.141 |
| Lc50 | 3.575 |
| Lc50dm | 4.248 |
| Nr-ar | 0.582 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.123 |
| Sr-are | 0.143 |
| Sr-atad5 | 0.046 |
| Sr-hse | 0.092 |
| Sr-mmp | 0.229 |
| Sr-p53 | 0.006 |
| Vol | 417.354 |
| Dense | 0.93 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.581 |
| Fsp3 | 1.985 |
| Mce-18 | 0.167 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.482 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Accepted |