| General Information | |
|---|---|
| ZINC ID | ZINC000071318068 |
| Molecular Weight (Da) | 360 |
| SMILES | N#Cc1cccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)c1 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.554 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 3.43 |
| Activity (Ki) in nM | 1047.129 |
| Polar Surface Area (PSA) | 64.33 |
| 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 | 0.83601975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.1 |
| Xlogp3 | 3.61 |
| Wlogp | 3.36 |
| Mlogp | 2.91 |
| Silicos-it log p | 3.61 |
| Consensus log p | 3.32 |
| Esol log s | -4.48 |
| Esol solubility (mg/ml) | 1.19E-02 |
| Esol solubility (mol/l) | 3.31E-05 |
| Esol class | Moderately |
| Ali log s | -4.65 |
| Ali solubility (mg/ml) | 8.10E-03 |
| Ali solubility (mol/l) | 2.25E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.69 |
| Silicos-it solubility (mg/ml) | 7.39E-04 |
| Silicos-it solubility (mol/l) | 2.05E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.822 |
| Logd | 3.208 |
| Logp | 3.222 |
| F (20%) | 0.096 |
| F (30%) | 0.045 |
| Mdck | 2.02E-05 |
| Ppb | 0.9497 |
| Vdss | 1.201 |
| Fu | 0.0333 |
| Cyp1a2-inh | 0.336 |
| Cyp1a2-sub | 0.536 |
| Cyp2c19-inh | 0.842 |
| Cyp2c19-sub | 0.399 |
| Cl | 4.513 |
| T12 | 0.217 |
| H-ht | 0.86 |
| Dili | 0.372 |
| Roa | 0.044 |
| Fdamdd | 0.372 |
| Skinsen | 0.815 |
| Ec | 0.004 |
| Ei | 0.243 |
| Respiratory | 0.342 |
| Bcf | 0.486 |
| Igc50 | 4.077 |
| Lc50 | 4.289 |
| Lc50dm | 4.137 |
| Nr-ar | 0.341 |
| Nr-ar-lbd | 0.181 |
| Nr-ahr | 0.078 |
| Nr-aromatase | 0.689 |
| Nr-er | 0.505 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.239 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.386 |
| Sr-p53 | 0.055 |
| Vol | 387.984 |
| Dense | 0.928 |
| Flex | 25 |
| Nstereo | 0.12 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.885 |
| Fsp3 | 3.262 |
| Mce-18 | 0.391 |
| Natural product-likeness | 78.375 |
| Alarm nmr | -0.437 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |