| General Information | |
|---|---|
| ZINC ID | ZINC000095577571 |
| Molecular Weight (Da) | 442 |
| SMILES | O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1 |
| Molecular Formula | C28N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.12 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 4.827 |
| Activity (Ki) in nM | 588.844 |
| 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 | 1.13046753 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.23 |
| Xlogp3 | 4.64 |
| Wlogp | 3.69 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.77 |
| Consensus log p | 4.06 |
| Esol log s | -5.24 |
| Esol solubility (mg/ml) | 2.51E-03 |
| Esol solubility (mol/l) | 5.69E-06 |
| Esol class | Moderately |
| Ali log s | -5.66 |
| Ali solubility (mg/ml) | 9.74E-04 |
| Ali solubility (mol/l) | 2.21E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.9 |
| Silicos-it solubility (mg/ml) | 5.58E-07 |
| Silicos-it solubility (mol/l) | 1.26E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| 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 | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.333 |
| Logd | 4.035 |
| Logp | 4.213 |
| F (20%) | 0.998 |
| F (30%) | 0.425 |
| Mdck | 2.33E-05 |
| Ppb | 0.9788 |
| Vdss | 1.043 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.082 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.187 |
| Cl | 8.922 |
| T12 | 0.69 |
| H-ht | 0.467 |
| Dili | 0.686 |
| Roa | 0.036 |
| Fdamdd | 0.065 |
| Skinsen | 0.681 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.019 |
| Bcf | 0.661 |
| Igc50 | 3.799 |
| Lc50 | 4.136 |
| Lc50dm | 4.984 |
| Nr-ar | 0.84 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.434 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.339 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.693 |
| Sr-are | 0.615 |
| Sr-atad5 | 0.233 |
| Sr-hse | 0.164 |
| Sr-mmp | 0.488 |
| Sr-p53 | 0.064 |
| Vol | 480.188 |
| Dense | 0.919 |
| Flex | 26 |
| Nstereo | 0.385 |
| 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 | 0.51 |
| Fsp3 | 2.169 |
| Mce-18 | 0.286 |
| Natural product-likeness | 45.556 |
| Alarm nmr | -0.795 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |