| General Information | |
|---|---|
| ZINC ID | ZINC000299854658 |
| Molecular Weight (Da) | 371 |
| SMILES | CCc1c(C(=O)NCCc2ccc3c(c2)OCO3)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C20Cl1N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.123 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 4.524 |
| Activity (Ki) in nM | 4365.16 |
| Polar Surface Area (PSA) | 63.35 |
| 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 | 0.92873674 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.07 |
| Xlogp3 | 4.85 |
| Wlogp | 4.08 |
| Mlogp | 3.05 |
| Silicos-it log p | 5.32 |
| Consensus log p | 4.07 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 0.00221 |
| Esol solubility (mol/l) | 0.00000595 |
| Esol class | Moderately |
| Ali log s | -5.91 |
| Ali solubility (mg/ml) | 0.000452 |
| Ali solubility (mol/l) | 0.00000122 |
| Ali class | Moderately |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 0.00000711 |
| Silicos-it solubility (mol/l) | 1.92E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| 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 | 2 |
| Synthetic accessibility | 2.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.914 |
| Logd | 4.194 |
| Logp | 4.978 |
| F (20%) | 0.002 |
| F (30%) | 0.024 |
| Mdck | - |
| Ppb | 98.98% |
| Vdss | 1.45 |
| Fu | 1.07% |
| Cyp1a2-inh | 0.987 |
| Cyp1a2-sub | 0.253 |
| Cyp2c19-inh | 0.976 |
| Cyp2c19-sub | 0.083 |
| Cl | 11.785 |
| T12 | 0.156 |
| H-ht | 0.583 |
| Dili | 0.179 |
| Roa | 0.069 |
| Fdamdd | 0.934 |
| Skinsen | 0.365 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.455 |
| Bcf | 1.186 |
| Igc50 | 4.32 |
| Lc50 | 5.125 |
| Lc50dm | 5.978 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.958 |
| Nr-aromatase | 0.733 |
| Nr-er | 0.387 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.557 |
| Sr-atad5 | 0.754 |
| Sr-hse | 0.709 |
| Sr-mmp | 0.659 |
| Sr-p53 | 0.815 |
| Vol | 362.734 |
| Dense | 1.02 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.711 |
| Synth | 2.298 |
| Fsp3 | 0.25 |
| Mce-18 | 43.68 |
| Natural product-likeness | -0.711 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |