| General Information | |
|---|---|
| ZINC ID | ZINC000095574056 |
| Molecular Weight (Da) | 458 |
| SMILES | CCCN(CCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1 |
| Molecular Formula | C29N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.523 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 34 |
| LogP | 5.655 |
| Activity (Ki) in nM | 21.878 |
| 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 | 1.04036974 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.27 |
| Xlogp3 | 5.58 |
| Wlogp | 4.71 |
| Mlogp | 4.14 |
| Silicos-it log p | 5.53 |
| Consensus log p | 4.65 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 1.00E-03 |
| Esol solubility (mol/l) | 2.19E-06 |
| Esol class | Moderately |
| Ali log s | -6.63 |
| Ali solubility (mg/ml) | 1.07E-04 |
| Ali solubility (mol/l) | 2.33E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.89 |
| Silicos-it solubility (mg/ml) | 5.94E-08 |
| Silicos-it solubility (mol/l) | 1.30E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.73 |
| Logd | 4.533 |
| Logp | 4.911 |
| F (20%) | 0.981 |
| F (30%) | 0.017 |
| Mdck | 3.38E-05 |
| Ppb | 0.984 |
| Vdss | 0.925 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.098 |
| Cyp2c19-inh | 0.819 |
| Cyp2c19-sub | 0.331 |
| Cl | 9.634 |
| T12 | 0.625 |
| H-ht | 0.368 |
| Dili | 0.833 |
| Roa | 0.02 |
| Fdamdd | 0.028 |
| Skinsen | 0.43 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.01 |
| Bcf | 0.683 |
| Igc50 | 3.771 |
| Lc50 | 4.169 |
| Lc50dm | 5.019 |
| Nr-ar | 0.866 |
| Nr-ar-lbd | 0.146 |
| Nr-ahr | 0.193 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.327 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.551 |
| Sr-are | 0.571 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.278 |
| Sr-mmp | 0.511 |
| Sr-p53 | 0.038 |
| Vol | 506.04 |
| Dense | 0.904 |
| Flex | 20 |
| Nstereo | 0.7 |
| 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 | 0.375 |
| Fsp3 | 2.328 |
| Mce-18 | 0.31 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.745 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |