| General Information | |
|---|---|
| ZINC ID | ZINC000095582677 |
| Molecular Weight (Da) | 439 |
| SMILES | CCCCCCCC(=O)N(Cc1ccc(N(CC)CC)cc1)C12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C29N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.044 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 32 |
| LogP | 7.114 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 0.94966292 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 5.06 |
| Xlogp3 | 7.74 |
| Wlogp | 7.04 |
| Mlogp | 5.3 |
| Silicos-it log p | 6.46 |
| Consensus log p | 6.32 |
| Esol log s | -6.72 |
| Esol solubility (mg/ml) | 8.42E-05 |
| Esol solubility (mol/l) | 1.92E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.08 |
| Ali solubility (mg/ml) | 3.67E-06 |
| Ali solubility (mol/l) | 8.36E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 7.36E-06 |
| Silicos-it solubility (mol/l) | 1.68E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.363 |
| Logd | 5.423 |
| Logp | 7.73 |
| F (20%) | 0.031 |
| F (30%) | 0.133 |
| Mdck | 9.45E-06 |
| Ppb | 0.9733 |
| Vdss | 1.418 |
| Fu | 0.0111 |
| Cyp1a2-inh | 0.09 |
| Cyp1a2-sub | 0.663 |
| Cyp2c19-inh | 0.744 |
| Cyp2c19-sub | 0.292 |
| Cl | 7.849 |
| T12 | 0.019 |
| H-ht | 0.288 |
| Dili | 0.059 |
| Roa | 0.043 |
| Fdamdd | 0.385 |
| Skinsen | 0.545 |
| Ec | 0.003 |
| Ei | 0.06 |
| Respiratory | 0.938 |
| Bcf | 2.439 |
| Igc50 | 5.172 |
| Lc50 | 6.076 |
| Lc50dm | 6.471 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.255 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.117 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.706 |
| Sr-mmp | 0.799 |
| Sr-p53 | 0.096 |
| Vol | 496.152 |
| Dense | 0.884 |
| Flex | 19 |
| Nstereo | 0.684 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.322 |
| Fsp3 | 3.765 |
| Mce-18 | 0.759 |
| Natural product-likeness | 55.02 |
| Alarm nmr | -0.618 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |