| General Information | |
|---|---|
| ZINC ID | ZINC000001115339 |
| Molecular Weight (Da) | 329 |
| SMILES | O=C(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1 |
| Molecular Formula | C23N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.696 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 4.718 |
| Activity (Ki) in nM | 562.341 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 1.0032587 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.24 |
| Xlogp3 | 4.9 |
| Wlogp | 4.57 |
| Mlogp | 4.61 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.55 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.0035 |
| Esol solubility (mol/l) | 0.0000106 |
| Esol class | Moderately |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 0.00187 |
| Ali solubility (mol/l) | 0.00000566 |
| Ali class | Moderately |
| Silicos-it logsw | -8.67 |
| Silicos-it solubility (mg/ml) | 0.0000007 |
| Silicos-it solubility (mol/l) | 2.15E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| Lipinski number of violations | 1 |
| 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 | 2.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.33 |
| Logd | 4.043 |
| Logp | 4.638 |
| F (20%) | 0.999 |
| F (30%) | 0.336 |
| Mdck | - |
| Ppb | 97.62% |
| Vdss | 0.791 |
| Fu | 1.28% |
| Cyp1a2-inh | 0.158 |
| Cyp1a2-sub | 0.311 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.216 |
| Cl | 8.38 |
| T12 | 0.253 |
| H-ht | 0.631 |
| Dili | 0.576 |
| Roa | 0.021 |
| Fdamdd | 0.292 |
| Skinsen | 0.369 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.017 |
| Bcf | 1.419 |
| Igc50 | 4.209 |
| Lc50 | 4.466 |
| Lc50dm | 4.823 |
| Nr-ar | 0.179 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.319 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.125 |
| Sr-are | 0.12 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.287 |
| Sr-p53 | 0.006 |
| Vol | 374.117 |
| Dense | 0.88 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.676 |
| Synth | 1.689 |
| Fsp3 | 0.174 |
| Mce-18 | 14 |
| Natural product-likeness | -0.637 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |