| General Information | |
|---|---|
| ZINC ID | ZINC000095578576 |
| Molecular Weight (Da) | 554 |
| SMILES | O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 |
| Molecular Formula | C37N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 169.204 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 42 |
| LogP | 7.077 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 1.02835643 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 30 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.64 |
| Xlogp3 | 6.78 |
| Wlogp | 5.98 |
| Mlogp | 5.61 |
| Silicos-it log p | 6.84 |
| Consensus log p | 5.97 |
| Esol log s | -7.15 |
| Esol solubility (mg/ml) | 3.93E-05 |
| Esol solubility (mol/l) | 7.10E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.88 |
| Ali solubility (mg/ml) | 7.35E-06 |
| Ali solubility (mol/l) | 1.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -13.23 |
| Silicos-it solubility (mg/ml) | 3.28E-11 |
| Silicos-it solubility (mol/l) | 5.93E-14 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.86 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.388 |
| Logd | 4.811 |
| Logp | 5.864 |
| F (20%) | 1 |
| F (30%) | 0.151 |
| Mdck | 6.40E-05 |
| Ppb | 1.0179 |
| Vdss | 0.488 |
| Fu | 0.006 |
| Cyp1a2-inh | 0.099 |
| Cyp1a2-sub | 0.044 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.061 |
| Cl | 10.021 |
| T12 | 0.558 |
| H-ht | 0.187 |
| Dili | 0.97 |
| Roa | 0.001 |
| Fdamdd | 0.025 |
| Skinsen | 0.429 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.004 |
| Bcf | 1.262 |
| Igc50 | 4.447 |
| Lc50 | 4.935 |
| Lc50dm | 5.425 |
| Nr-ar | 0.821 |
| Nr-ar-lbd | 0.119 |
| Nr-ahr | 0.495 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.44 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.656 |
| Sr-atad5 | 0.128 |
| Sr-hse | 0.069 |
| Sr-mmp | 0.76 |
| Sr-p53 | 0.02 |
| Vol | 611.477 |
| Dense | 0.905 |
| Flex | 32 |
| Nstereo | 0.438 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.171 |
| Fsp3 | 2.249 |
| Mce-18 | 0.135 |
| Natural product-likeness | 25 |
| Alarm nmr | -0.579 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |