| General Information | |
|---|---|
| ZINC ID | ZINC000084689575 |
| Molecular Weight (Da) | 371 |
| SMILES | CCc1c(C(=O)OCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12 |
| Molecular Formula | C21Cl1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.835 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.565 |
| Activity (Ki) in nM | 5623.413 |
| Polar Surface Area (PSA) | 45.33 |
| 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 | 1.12452256 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.29 |
| Ilogp | 3.75 |
| Xlogp3 | 5.74 |
| Wlogp | 4.85 |
| Mlogp | 3.83 |
| Silicos-it log p | 5.45 |
| Consensus log p | 4.72 |
| Esol log s | -5.72 |
| Esol solubility (mg/ml) | 7.06E-04 |
| Esol solubility (mol/l) | 1.90E-06 |
| Esol class | Moderately |
| Ali log s | -6.46 |
| Ali solubility (mg/ml) | 1.29E-04 |
| Ali solubility (mol/l) | 3.47E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.76 |
| Silicos-it solubility (mg/ml) | 6.40E-06 |
| Silicos-it solubility (mol/l) | 1.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.565 |
| Logd | 4.315 |
| Logp | 5.64 |
| F (20%) | 0.005 |
| F (30%) | 0.017 |
| Mdck | 1.65E-05 |
| Ppb | 0.9825 |
| Vdss | 1.684 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.988 |
| Cyp1a2-sub | 0.73 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.077 |
| Cl | 9.111 |
| T12 | 0.109 |
| H-ht | 0.102 |
| Dili | 0.365 |
| Roa | 0.13 |
| Fdamdd | 0.817 |
| Skinsen | 0.668 |
| Ec | 0.004 |
| Ei | 0.354 |
| Respiratory | 0.892 |
| Bcf | 1.29 |
| Igc50 | 4.793 |
| Lc50 | 5.397 |
| Lc50dm | 6.1 |
| Nr-ar | 0.101 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.929 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.778 |
| Nr-er-lbd | 0.787 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.917 |
| Sr-hse | 0.814 |
| Sr-mmp | 0.896 |
| Sr-p53 | 0.881 |
| Vol | 379.796 |
| Dense | 0.975 |
| Flex | 17 |
| Nstereo | 0.412 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.631 |
| Fsp3 | 2.263 |
| Mce-18 | 0.286 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.897 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |