| General Information | |
|---|---|
| ZINC ID | ZINC000095572905 |
| Molecular Weight (Da) | 428 |
| SMILES | O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N2CCCC2)cc1 |
| Molecular Formula | C27N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.519 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.371 |
| Activity (Ki) in nM | 16.982 |
| 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 | 0.99890965 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.27 |
| Xlogp3 | 4.28 |
| Wlogp | 3.3 |
| Mlogp | 3.76 |
| Silicos-it log p | 4.53 |
| Consensus log p | 3.83 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 4.87E-03 |
| Esol solubility (mol/l) | 1.14E-05 |
| Esol class | Moderately |
| Ali log s | -5.28 |
| Ali solubility (mg/ml) | 2.23E-03 |
| Ali solubility (mol/l) | 5.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.63 |
| Silicos-it solubility (mg/ml) | 9.98E-07 |
| Silicos-it solubility (mol/l) | 2.33E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.87 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.166 |
| Logd | 3.795 |
| Logp | 3.718 |
| F (20%) | 0.998 |
| F (30%) | 0.222 |
| Mdck | 2.71E-05 |
| Ppb | 0.9748 |
| Vdss | 0.842 |
| Fu | 0.0256 |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.076 |
| Cyp2c19-inh | 0.812 |
| Cyp2c19-sub | 0.252 |
| Cl | 9.146 |
| T12 | 0.717 |
| H-ht | 0.491 |
| Dili | 0.699 |
| Roa | 0.035 |
| Fdamdd | 0.06 |
| Skinsen | 0.595 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.017 |
| Bcf | 0.633 |
| Igc50 | 3.376 |
| Lc50 | 3.817 |
| Lc50dm | 4.899 |
| Nr-ar | 0.835 |
| Nr-ar-lbd | 0.063 |
| Nr-ahr | 0.429 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.336 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.599 |
| Sr-are | 0.595 |
| Sr-atad5 | 0.291 |
| Sr-hse | 0.171 |
| Sr-mmp | 0.43 |
| Sr-p53 | 0.047 |
| Vol | 462.892 |
| Dense | 0.923 |
| Flex | 25 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.534 |
| Fsp3 | 2.143 |
| Mce-18 | 0.259 |
| Natural product-likeness | 44.706 |
| Alarm nmr | -0.809 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |