| General Information | |
|---|---|
| ZINC ID | ZINC000028955253 |
| Molecular Weight (Da) | 456 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)C3CC3)CN(C3CCCC3)C2)CC1 |
| Molecular Formula | C25N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.976 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 4.194 |
| Activity (Ki) in nM | 1.514 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.6491791 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.02 |
| Xlogp3 | 3.68 |
| Wlogp | 4.06 |
| Mlogp | 3.85 |
| Silicos-it log p | 2.78 |
| Consensus log p | 3.68 |
| Esol log s | -4.86 |
| Esol solubility (mg/ml) | 0.00627 |
| Esol solubility (mol/l) | 0.0000138 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00628 |
| Ali solubility (mol/l) | 0.0000138 |
| Ali class | Moderately |
| Silicos-it logsw | -4.73 |
| Silicos-it solubility (mg/ml) | 0.00854 |
| Silicos-it solubility (mol/l) | 0.0000187 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 4.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.444 |
| Logd | 3.919 |
| Logp | 4.288 |
| F (20%) | 0.005 |
| F (30%) | 0.022 |
| Mdck | 1.88E-05 |
| Ppb | 0.6359 |
| Vdss | 1.927 |
| Fu | 0.2784 |
| Cyp1a2-inh | 0.06 |
| Cyp1a2-sub | 0.36 |
| Cyp2c19-inh | 0.606 |
| Cyp2c19-sub | 0.53 |
| Cl | 4.96 |
| T12 | 0.101 |
| H-ht | 0.994 |
| Dili | 0.946 |
| Roa | 0.751 |
| Fdamdd | 0.954 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.438 |
| Bcf | 1.328 |
| Igc50 | 4.176 |
| Lc50 | 5.169 |
| Lc50dm | 4.108 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.164 |
| Nr-aromatase | 0.828 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.588 |
| Nr-ppar-gamma | 0.326 |
| Sr-are | 0.58 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.31 |
| Sr-mmp | 0.249 |
| Sr-p53 | 0.552 |
| Vol | 454.305 |
| Dense | 1.002 |
| Flex | 0.161 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.696 |
| Synth | 2.851 |
| Fsp3 | 0.64 |
| Mce-18 | 90.146 |
| Natural product-likeness | -0.982 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |