| General Information | |
|---|---|
| ZINC ID | ZINC000200022118 |
| Molecular Weight (Da) | 410 |
| SMILES | CC1(c2cc(NC(=O)[C@@H]3CCCCN3C(=O)N3CCS(=O)(=O)CC3)on2)CC1 |
| Molecular Formula | C18N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.052 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 2.207 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 121.2 |
| 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 | 0.60356456 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.72 |
| Ilogp | 2.24 |
| Xlogp3 | 0.57 |
| Wlogp | 1.44 |
| Mlogp | 0.74 |
| Silicos-it log p | 0.61 |
| Consensus log p | 1.12 |
| Esol log s | -2.48 |
| Esol solubility (mg/ml) | 1.36E+00 |
| Esol solubility (mol/l) | 3.31E-03 |
| Esol class | Soluble |
| Ali log s | -2.69 |
| Ali solubility (mg/ml) | 8.42E-01 |
| Ali solubility (mol/l) | 2.05E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.17 |
| Silicos-it solubility (mg/ml) | 2.77E-01 |
| Silicos-it solubility (mol/l) | 6.75E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.4 |
| 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 | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.746 |
| Logd | 0.457 |
| Logp | 0.836 |
| F (20%) | 0.005 |
| F (30%) | 0.489 |
| Mdck | 8.05E-06 |
| Ppb | 0.5949 |
| Vdss | 0.956 |
| Fu | 0.55 |
| Cyp1a2-inh | 0.008 |
| Cyp1a2-sub | 0.68 |
| Cyp2c19-inh | 0.063 |
| Cyp2c19-sub | 0.829 |
| Cl | 3.299 |
| T12 | 0.878 |
| H-ht | 0.965 |
| Dili | 0.963 |
| Roa | 0.787 |
| Fdamdd | 0.876 |
| Skinsen | 0.154 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.81 |
| Bcf | 0.24 |
| Igc50 | 2.222 |
| Lc50 | 2.577 |
| Lc50dm | 4.176 |
| Nr-ar | 0.332 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.078 |
| Nr-er | 0.199 |
| Nr-er-lbd | 0.055 |
| Nr-ppar-gamma | 0.142 |
| Sr-are | 0.817 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.065 |
| Sr-mmp | 0.076 |
| Sr-p53 | 0.519 |
| Vol | 381.56 |
| Dense | 1.075 |
| Flex | 25 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.774 |
| Fsp3 | 4.059 |
| Mce-18 | 0.722 |
| Natural product-likeness | 94.355 |
| Alarm nmr | -0.715 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |