| General Information | |
|---|---|
| ZINC ID | ZINC000025949259 |
| Molecular Weight (Da) | 354 |
| SMILES | N#Cc1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1 |
| Molecular Formula | C24N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.832 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.601 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 36.26 |
| 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 | 1.20730805 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.73 |
| Xlogp3 | 4.26 |
| Wlogp | 3.94 |
| Mlogp | 3.15 |
| Silicos-it log p | 4.98 |
| Consensus log p | 4.01 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 3.97E-03 |
| Esol solubility (mol/l) | 1.12E-05 |
| Esol class | Moderately |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 6.55E-03 |
| Ali solubility (mol/l) | 1.85E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.83 |
| Silicos-it solubility (mg/ml) | 5.18E-06 |
| Silicos-it solubility (mol/l) | 1.46E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.697 |
| Logd | 3.891 |
| Logp | 4.339 |
| F (20%) | 0.99 |
| F (30%) | 0.961 |
| Mdck | 2.63E-05 |
| Ppb | 0.9864 |
| Vdss | 1.322 |
| Fu | 0.0221 |
| Cyp1a2-inh | 0.535 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.095 |
| Cl | 11.22 |
| T12 | 0.026 |
| H-ht | 0.961 |
| Dili | 0.894 |
| Roa | 0.517 |
| Fdamdd | 0.84 |
| Skinsen | 0.295 |
| Ec | 0.006 |
| Ei | 0.055 |
| Respiratory | 0.959 |
| Bcf | 2.35 |
| Igc50 | 4.697 |
| Lc50 | 6.152 |
| Lc50dm | 6.65 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.581 |
| Nr-ahr | 0.18 |
| Nr-aromatase | 0.57 |
| Nr-er | 0.672 |
| Nr-er-lbd | 0.036 |
| Nr-ppar-gamma | 0.214 |
| Sr-are | 0.527 |
| Sr-atad5 | 0.117 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.333 |
| Sr-p53 | 0.627 |
| Vol | 391.217 |
| Dense | 0.905 |
| Flex | 25 |
| Nstereo | 0.16 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.675 |
| Fsp3 | 2.467 |
| Mce-18 | 0.208 |
| Natural product-likeness | 62.241 |
| Alarm nmr | -1.212 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |