| General Information | |
|---|---|
| ZINC ID | ZINC000036294586 |
| Molecular Weight (Da) | 351 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C |
| Molecular Formula | C23N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.025 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 26 |
| LogP | 5.563 |
| Activity (Ki) in nM | 3.89 |
| 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 | 0.818 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.69 |
| Xlogp3 | 6.61 |
| Wlogp | 5.73 |
| Mlogp | 3.86 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.99 |
| Esol log s | -6.29 |
| Esol solubility (mg/ml) | 0.000181 |
| Esol solubility (mol/l) | 0.00000051 |
| Esol class | Poorly sol |
| Ali log s | -7.53 |
| Ali solubility (mg/ml) | 0.0000104 |
| Ali solubility (mol/l) | 2.96E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.64 |
| Silicos-it solubility (mg/ml) | 0.0008 |
| Silicos-it solubility (mol/l) | 0.00000228 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.968 |
| Logd | 4.704 |
| Logp | 6.978 |
| F (20%) | 0.922 |
| F (30%) | 0.521 |
| Mdck | 2.12E-05 |
| Ppb | 0.9945 |
| Vdss | 4.756 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.174 |
| Cyp1a2-sub | 0.839 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.366 |
| Cl | 2.64 |
| T12 | 0.126 |
| H-ht | 0.69 |
| Dili | 0.211 |
| Roa | 0.825 |
| Fdamdd | 0.941 |
| Skinsen | 0.039 |
| Ec | 0.004 |
| Ei | 0.164 |
| Respiratory | 0.976 |
| Bcf | 2.753 |
| Igc50 | 4.916 |
| Lc50 | 6.49 |
| Lc50dm | 5.769 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.524 |
| Nr-ahr | 0.713 |
| Nr-aromatase | 0.855 |
| Nr-er | 0.673 |
| Nr-er-lbd | 0.6 |
| Nr-ppar-gamma | 0.911 |
| Sr-are | 0.777 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.823 |
| Sr-mmp | 0.956 |
| Sr-p53 | 0.963 |
| Vol | 384.897 |
| Dense | 0.913 |
| Flex | 0.043 |
| 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 | 0.657 |
| Synth | 3.868 |
| Fsp3 | 0.609 |
| Mce-18 | 89.865 |
| Natural product-likeness | 1.654 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |