| General Information | |
|---|---|
| ZINC ID | ZINC000043131865 |
| Molecular Weight (Da) | 349 |
| SMILES | Cc1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c(C)n1-c1ccccc1 |
| Molecular Formula | C22N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.122 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.755 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.735 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.21 |
| Xlogp3 | 4.47 |
| Wlogp | 4.04 |
| Mlogp | 3.49 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.71 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.00469 |
| Esol solubility (mol/l) | 0.0000134 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 0.00234 |
| Ali solubility (mol/l) | 0.00000668 |
| Ali class | Moderately |
| Silicos-it logsw | -5.28 |
| Silicos-it solubility (mg/ml) | 0.00184 |
| Silicos-it solubility (mol/l) | 0.00000526 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| 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 | 1 |
| Synthetic accessibility | 5.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.446 |
| Logd | 4.082 |
| Logp | 4.456 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 5.12E-05 |
| Ppb | 0.733 |
| Vdss | 1.129 |
| Fu | 0.0338 |
| Cyp1a2-inh | 0.116 |
| Cyp1a2-sub | 0.098 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.224 |
| Cl | 4.883 |
| T12 | 0.145 |
| H-ht | 0.533 |
| Dili | 0.134 |
| Roa | 0.138 |
| Fdamdd | 0.027 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.408 |
| Bcf | 2.721 |
| Igc50 | 4.131 |
| Lc50 | 5.319 |
| Lc50dm | 6.509 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.195 |
| Nr-er | 0.164 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.079 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.182 |
| Sr-mmp | 0.169 |
| Sr-p53 | 0.014 |
| Vol | 372.248 |
| Dense | 0.938 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.909 |
| Synth | 3.592 |
| Fsp3 | 0.545 |
| Mce-18 | 67.294 |
| Natural product-likeness | -1.035 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |