| General Information | |
|---|---|
| ZINC ID | ZINC000084725116 |
| Molecular Weight (Da) | 409 |
| SMILES | CC1(C)Oc2cc(C(=O)c3cc4ccccc4s3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C24O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.639 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 5.002 |
| Activity (Ki) in nM | 112.202 |
| Polar Surface Area (PSA) | 95 |
| 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 | 1.11896383 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.35 |
| Xlogp3 | 5.16 |
| Wlogp | 5.25 |
| Mlogp | 3.17 |
| Silicos-it log p | 5.54 |
| Consensus log p | 4.5 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000546 |
| Esol solubility (mol/l) | 0.00000134 |
| Esol class | Moderately |
| Ali log s | -6.9 |
| Ali solubility (mg/ml) | 0.0000513 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 0.000194 |
| Silicos-it solubility (mol/l) | 0.00000047 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.953 |
| Logd | 4.207 |
| Logp | 5.598 |
| F (20%) | 0.738 |
| F (30%) | 0.819 |
| Mdck | 1.45E-05 |
| Ppb | 1.0071 |
| Vdss | 0.632 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.695 |
| Cyp1a2-sub | 0.602 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.181 |
| Cl | 2.139 |
| T12 | 0.048 |
| H-ht | 0.948 |
| Dili | 0.75 |
| Roa | 0.852 |
| Fdamdd | 0.944 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.639 |
| Bcf | 1.551 |
| Igc50 | 5.176 |
| Lc50 | 5.974 |
| Lc50dm | 6.229 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.104 |
| Nr-ahr | 0.983 |
| Nr-aromatase | 0.924 |
| Nr-er | 0.835 |
| Nr-er-lbd | 0.891 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.893 |
| Sr-atad5 | 0.428 |
| Sr-hse | 0.904 |
| Sr-mmp | 0.989 |
| Sr-p53 | 0.951 |
| Vol | 413.456 |
| Dense | 0.987 |
| Flex | 0.074 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.568 |
| Synth | 3.684 |
| Fsp3 | 0.375 |
| Mce-18 | 99.303 |
| Natural product-likeness | 1.001 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |