| General Information | |
|---|---|
| ZINC ID | ZINC000036294753 |
| Molecular Weight (Da) | 384 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCC[C@@H](O)C#N)cc1OC2(C)C |
| Molecular Formula | C24N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.984 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.183 |
| Activity (Ki) in nM | 12.8825 |
| Polar Surface Area (PSA) | 73.48 |
| 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 | 0.877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.52 |
| Xlogp3 | 7.11 |
| Wlogp | 5.34 |
| Mlogp | 3.22 |
| Silicos-it log p | 5.03 |
| Consensus log p | 4.85 |
| Esol log s | -6.53 |
| Esol solubility (mg/ml) | 0.000114 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -8.47 |
| Ali solubility (mg/ml) | 0.00000129 |
| Ali solubility (mol/l) | 3.37E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.47 |
| Silicos-it solubility (mg/ml) | 0.00128 |
| Silicos-it solubility (mol/l) | 0.00000335 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.75 |
| Logd | 4.529 |
| Logp | 6.82 |
| F (20%) | 0.915 |
| F (30%) | 0.071 |
| Mdck | - |
| Ppb | 99.03% |
| Vdss | 1.756 |
| Fu | 4.19% |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.81 |
| Cyp2c19-inh | 0.542 |
| Cyp2c19-sub | 0.434 |
| Cl | 4.505 |
| T12 | 0.096 |
| H-ht | 0.955 |
| Dili | 0.852 |
| Roa | 0.992 |
| Fdamdd | 0.998 |
| Skinsen | 0.688 |
| Ec | 0.007 |
| Ei | 0.291 |
| Respiratory | 0.968 |
| Bcf | 2.083 |
| Igc50 | 5.013 |
| Lc50 | 6.594 |
| Lc50dm | 7.591 |
| Nr-ar | 0.515 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.819 |
| Nr-er | 0.116 |
| Nr-er-lbd | 0.084 |
| Nr-ppar-gamma | 0.551 |
| Sr-are | 0.711 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.416 |
| Sr-mmp | 0.958 |
| Sr-p53 | 0.703 |
| Vol | 419.539 |
| Dense | 0.914 |
| Flex | 0.294 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.532 |
| Synth | 4.191 |
| Fsp3 | 0.625 |
| Mce-18 | 74.897 |
| Natural product-likeness | 1.767 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |