| General Information | |
|---|---|
| ZINC ID | ZINC000096938383 |
| Molecular Weight (Da) | 369 |
| SMILES | O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccncc1)N1CCCCC1 |
| Molecular Formula | C24N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.971 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 4.203 |
| Activity (Ki) in nM | 389.045 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 0.9939754 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.21 |
| Xlogp3 | 4.17 |
| Wlogp | 4.48 |
| Mlogp | 3.4 |
| Silicos-it log p | 4.29 |
| Consensus log p | 3.91 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 0.00373 |
| Esol solubility (mol/l) | 0.0000101 |
| Esol class | Moderately |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 0.00773 |
| Ali solubility (mol/l) | 0.0000209 |
| Ali class | Moderately |
| Silicos-it logsw | -7.3 |
| Silicos-it solubility (mg/ml) | 0.0000184 |
| Silicos-it solubility (mol/l) | 4.99E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.59 |
| 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 | 2.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.574 |
| Logd | 3.44 |
| Logp | 4.116 |
| F (20%) | 0.505 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 94.92% |
| Vdss | 1.858 |
| Fu | 2.39% |
| Cyp1a2-inh | 0.946 |
| Cyp1a2-sub | 0.164 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.072 |
| Cl | 4.057 |
| T12 | 0.172 |
| H-ht | 0.817 |
| Dili | 0.783 |
| Roa | 0.25 |
| Fdamdd | 0.879 |
| Skinsen | 0.322 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.8 |
| Bcf | 1.849 |
| Igc50 | 4.642 |
| Lc50 | 5.371 |
| Lc50dm | 5.046 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.153 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.058 |
| Sr-are | 0.629 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.9 |
| Sr-mmp | 0.61 |
| Sr-p53 | 0.577 |
| Vol | 396.294 |
| Dense | 0.932 |
| Flex | 0.143 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.517 |
| Synth | 2.049 |
| Fsp3 | 0.25 |
| Mce-18 | 56 |
| Natural product-likeness | -1.163 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |