| General Information | |
|---|---|
| ZINC ID | ZINC000013468414 |
| Molecular Weight (Da) | 378 |
| SMILES | O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
| Molecular Formula | C24N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.19 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.306 |
| Activity (Ki) in nM | 2398.833 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 0.739 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.95 |
| Xlogp3 | 4.36 |
| Wlogp | 3.35 |
| Mlogp | 3.74 |
| Silicos-it log p | 3.4 |
| Consensus log p | 3.76 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00535 |
| Esol solubility (mol/l) | 0.0000142 |
| Esol class | Moderately |
| Ali log s | -4.82 |
| Ali solubility (mg/ml) | 0.00568 |
| Ali solubility (mol/l) | 0.000015 |
| Ali class | Moderately |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000286 |
| Silicos-it solubility (mol/l) | 0.00000075 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.844 |
| Logd | 4.189 |
| Logp | 4.45 |
| F (20%) | 0.816 |
| F (30%) | 0.111 |
| Mdck | 1.77E-05 |
| Ppb | 0.9463 |
| Vdss | 1.765 |
| Fu | 0.0317 |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.235 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.815 |
| Cl | 4.412 |
| T12 | 0.052 |
| H-ht | 0.713 |
| Dili | 0.042 |
| Roa | 0.042 |
| Fdamdd | 0.559 |
| Skinsen | 0.135 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.702 |
| Bcf | 0.64 |
| Igc50 | 3.582 |
| Lc50 | 4.17 |
| Lc50dm | 3.454 |
| Nr-ar | 0.474 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.02 |
| Nr-er | 0.25 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.514 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.088 |
| Sr-mmp | 0.444 |
| Sr-p53 | 0.242 |
| Vol | 412.76 |
| Dense | 0.914 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.855 |
| Synth | 1.988 |
| Fsp3 | 0.458 |
| Mce-18 | 48.857 |
| Natural product-likeness | -1.181 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |