| General Information | |
|---|---|
| ZINC ID | ZINC000095559533 |
| Molecular Weight (Da) | 392 |
| SMILES | COC1CN(C(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCCC3)C1 |
| Molecular Formula | C20N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.494 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 2.364 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 90.12 |
| 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 | 0.57734859 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.22 |
| Xlogp3 | 2.96 |
| Wlogp | 1.57 |
| Mlogp | 1.57 |
| Silicos-it log p | 3.63 |
| Consensus log p | 2.59 |
| Esol log s | -3.81 |
| Esol solubility (mg/ml) | 6.10E-02 |
| Esol solubility (mol/l) | 1.56E-04 |
| Esol class | Soluble |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 1.20E-02 |
| Ali solubility (mol/l) | 3.05E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.85 |
| Silicos-it solubility (mg/ml) | 5.57E-02 |
| Silicos-it solubility (mol/l) | 1.42E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.59 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.881 |
| Logd | 2.715 |
| Logp | 2.656 |
| F (20%) | 0.507 |
| F (30%) | 0.118 |
| Mdck | 2.30E-05 |
| Ppb | 0.9384 |
| Vdss | 1.264 |
| Fu | 0.0725 |
| Cyp1a2-inh | 0.104 |
| Cyp1a2-sub | 0.373 |
| Cyp2c19-inh | 0.545 |
| Cyp2c19-sub | 0.766 |
| Cl | 4.162 |
| T12 | 0.106 |
| H-ht | 0.291 |
| Dili | 0.289 |
| Roa | 0.812 |
| Fdamdd | 0.519 |
| Skinsen | 0.437 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.705 |
| Bcf | 0.675 |
| Igc50 | 2.682 |
| Lc50 | 2.622 |
| Lc50dm | 3.521 |
| Nr-ar | 0.314 |
| Nr-ar-lbd | 0.262 |
| Nr-ahr | 0.86 |
| Nr-aromatase | 0.081 |
| Nr-er | 0.119 |
| Nr-er-lbd | 0.592 |
| Nr-ppar-gamma | 0.777 |
| Sr-are | 0.121 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.175 |
| Sr-p53 | 0.077 |
| Vol | 387.574 |
| Dense | 1.009 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.838 |
| Fsp3 | 2.398 |
| Mce-18 | 0.7 |
| Natural product-likeness | 56.824 |
| Alarm nmr | -2.108 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |