| General Information | |
|---|---|
| ZINC ID | ZINC000040849068 |
| Molecular Weight (Da) | 377 |
| SMILES | CCNC(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CC1CC1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.538 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 28 |
| LogP | 4.176 |
| Activity (Ki) in nM | 52.481 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 0.6344493 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.79 |
| Xlogp3 | 4.06 |
| Wlogp | 4.12 |
| Mlogp | 3.21 |
| Silicos-it log p | 4.63 |
| Consensus log p | 3.96 |
| Esol log s | -4.54 |
| Esol solubility (mg/ml) | 1.09E-02 |
| Esol solubility (mol/l) | 2.88E-05 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 4.30E-03 |
| Ali solubility (mol/l) | 1.14E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.28 |
| Silicos-it solubility (mg/ml) | 1.99E-05 |
| Silicos-it solubility (mol/l) | 5.28E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.72 |
| 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 | 3 |
| Synthetic accessibility | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.33 |
| Logd | 3.551 |
| Logp | 4.11 |
| F (20%) | 0.031 |
| F (30%) | 0.985 |
| Mdck | 1.80E-05 |
| Ppb | 0.9603 |
| Vdss | 1.37 |
| Fu | 0.0182 |
| Cyp1a2-inh | 0.295 |
| Cyp1a2-sub | 0.64 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.248 |
| Cl | 7.492 |
| T12 | 0.308 |
| H-ht | 0.619 |
| Dili | 0.278 |
| Roa | 0.63 |
| Fdamdd | 0.923 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.436 |
| Bcf | 1.745 |
| Igc50 | 4.478 |
| Lc50 | 5.544 |
| Lc50dm | 5.908 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.677 |
| Nr-aromatase | 0.451 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.38 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.496 |
| Sr-mmp | 0.317 |
| Sr-p53 | 0.651 |
| Vol | 401.617 |
| Dense | 0.939 |
| Flex | 20 |
| Nstereo | 0.45 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.64 |
| Fsp3 | 2.157 |
| Mce-18 | 0.391 |
| Natural product-likeness | 45.938 |
| Alarm nmr | -1.661 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |