| General Information | |
|---|---|
| ZINC ID | ZINC000040899715 |
| Molecular Weight (Da) | 406 |
| SMILES | Cc1ccc(-c2nnn(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C19N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.736 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.182 |
| Activity (Ki) in nM | 77.625 |
| Polar Surface Area (PSA) | 98.59 |
| 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 | 0.86699581 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.66 |
| Xlogp3 | 3.23 |
| Wlogp | 2.95 |
| Mlogp | 2.35 |
| Silicos-it log p | 1.56 |
| Consensus log p | 2.75 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 0.0181 |
| Esol solubility (mol/l) | 0.0000447 |
| Esol class | Moderately |
| Ali log s | -4.97 |
| Ali solubility (mg/ml) | 0.00431 |
| Ali solubility (mol/l) | 0.0000106 |
| Ali class | Moderately |
| Silicos-it logsw | -4.44 |
| Silicos-it solubility (mg/ml) | 0.0148 |
| Silicos-it solubility (mol/l) | 0.0000364 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.48 |
| 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 | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.367 |
| Logd | 3.634 |
| Logp | 4.065 |
| F (20%) | 0.987 |
| F (30%) | 0.976 |
| Mdck | 2.84E-05 |
| Ppb | 0.9762 |
| Vdss | 0.992 |
| Fu | 0.018 |
| Cyp1a2-inh | 0.307 |
| Cyp1a2-sub | 0.12 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.517 |
| Cl | 10.429 |
| T12 | 0.023 |
| H-ht | 0.842 |
| Dili | 0.991 |
| Roa | 0.493 |
| Fdamdd | 0.292 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.244 |
| Bcf | 1.221 |
| Igc50 | 3.878 |
| Lc50 | 4.422 |
| Lc50dm | 4.437 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.963 |
| Nr-er | 0.441 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.046 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.69 |
| Sr-p53 | 0.005 |
| Vol | 389.636 |
| Dense | 1.04 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.758 |
| Synth | 2.462 |
| Fsp3 | 0.632 |
| Mce-18 | 58.194 |
| Natural product-likeness | -2.275 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |