| General Information | |
|---|---|
| ZINC ID | ZINC000013781723 |
| Molecular Weight (Da) | 458 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCC[C@H](C#N)c3ccccc3)cc1OC2(C)C |
| Molecular Formula | C31N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 141.464 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 7.921 |
| Activity (Ki) in nM | 9.1201 |
| Polar Surface Area (PSA) | 53.25 |
| 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 | 0.935 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.7 |
| Xlogp3 | 10.08 |
| Wlogp | 8.15 |
| Mlogp | 5.22 |
| Silicos-it log p | 7.57 |
| Consensus log p | 7.14 |
| Esol log s | -8.83 |
| Esol solubility (mg/ml) | 0.00000068 |
| Esol solubility (mol/l) | 1.49E-09 |
| Esol class | Poorly sol |
| Ali log s | -11.13 |
| Ali solubility (mg/ml) | 3.40E-09 |
| Ali solubility (mol/l) | 7.42E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.9 |
| Silicos-it solubility (mg/ml) | 0.00000057 |
| Silicos-it solubility (mol/l) | 1.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.235 |
| Logd | 5.588 |
| Logp | 8.827 |
| F (20%) | 0.99 |
| F (30%) | 0.961 |
| Mdck | - |
| Ppb | 100.68% |
| Vdss | 3.853 |
| Fu | 1.98% |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.799 |
| Cyp2c19-inh | 0.8 |
| Cyp2c19-sub | 0.264 |
| Cl | 3.556 |
| T12 | 0.036 |
| H-ht | 0.961 |
| Dili | 0.909 |
| Roa | 0.931 |
| Fdamdd | 0.993 |
| Skinsen | 0.179 |
| Ec | 0.007 |
| Ei | 0.211 |
| Respiratory | 0.971 |
| Bcf | 2.876 |
| Igc50 | 5.42 |
| Lc50 | 8.276 |
| Lc50dm | 7.051 |
| Nr-ar | 0.102 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.056 |
| Nr-aromatase | 0.731 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.643 |
| Nr-ppar-gamma | 0.708 |
| Sr-are | 0.626 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.129 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.518 |
| Vol | 515.355 |
| Dense | 0.887 |
| Flex | 0.304 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.337 |
| Synth | 3.995 |
| Fsp3 | 0.516 |
| Mce-18 | 86.745 |
| Natural product-likeness | 1.281 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |