| General Information | |
|---|---|
| ZINC ID | ZINC000013781724 |
| Molecular Weight (Da) | 460 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCOc3ccc(C#N)cc3)cc1OC2(C)C |
| Molecular Formula | C30N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.395 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 7.367 |
| Activity (Ki) in nM | 1.096 |
| Polar Surface Area (PSA) | 62.48 |
| 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 | 1.155 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.79 |
| Xlogp3 | 9.36 |
| Wlogp | 7.4 |
| Mlogp | 4.45 |
| Silicos-it log p | 7.01 |
| Consensus log p | 6.6 |
| Esol log s | -8.39 |
| Esol solubility (mg/ml) | 0.00000189 |
| Esol solubility (mol/l) | 4.12E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.58 |
| Ali solubility (mg/ml) | 1.22E-08 |
| Ali solubility (mol/l) | 2.65E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.59 |
| Silicos-it solubility (mg/ml) | 0.00000117 |
| Silicos-it solubility (mol/l) | 2.55E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.46 |
| 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 | 4.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.04 |
| Logd | 5.395 |
| Logp | 8.657 |
| F (20%) | 0.971 |
| F (30%) | 0.957 |
| Mdck | 1.31E-05 |
| Ppb | 1.0144 |
| Vdss | 3.231 |
| Fu | 0.0127 |
| Cyp1a2-inh | 0.115 |
| Cyp1a2-sub | 0.794 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.184 |
| Cl | 4.959 |
| T12 | 0.027 |
| H-ht | 0.955 |
| Dili | 0.432 |
| Roa | 0.246 |
| Fdamdd | 0.952 |
| Skinsen | 0.331 |
| Ec | 0.003 |
| Ei | 0.058 |
| Respiratory | 0.721 |
| Bcf | 2.866 |
| Igc50 | 5.371 |
| Lc50 | 6.493 |
| Lc50dm | 6.546 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.146 |
| Nr-aromatase | 0.816 |
| Nr-er | 0.412 |
| Nr-er-lbd | 0.765 |
| Nr-ppar-gamma | 0.6 |
| Sr-are | 0.814 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.243 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.761 |
| Vol | 506.849 |
| Dense | 0.906 |
| Flex | 0.304 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.346 |
| Synth | 3.661 |
| Fsp3 | 0.5 |
| Mce-18 | 87 |
| Natural product-likeness | 0.869 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |