| General Information | |
|---|---|
| ZINC ID | ZINC000028875838 |
| Molecular Weight (Da) | 441 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CCCOc1cccc(C(C)(C)CCCC#N)c1 |
| Molecular Formula | C27N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.413 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 32 |
| LogP | 5.325 |
| Activity (Ki) in nM | 3.162 |
| Polar Surface Area (PSA) | 82.35 |
| 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 | 0.767 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.56 |
| Ilogp | 5.11 |
| Xlogp3 | 6.89 |
| Wlogp | 5.6 |
| Mlogp | 4.72 |
| Silicos-it log p | 6.61 |
| Consensus log p | 6.01 |
| Esol log s | -7.39 |
| Esol solubility (mg/ml) | 0.0000207 |
| Esol solubility (mol/l) | 4.04E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.62 |
| Ali solubility (mg/ml) | 0.0000124 |
| Ali solubility (mol/l) | 2.41E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.99 |
| Silicos-it solubility (mg/ml) | 0.00000052 |
| Silicos-it solubility (mol/l) | 1.03E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.472 |
| Logd | 3.194 |
| Logp | 3.116 |
| F (20%) | 0.999 |
| F (30%) | 0.958 |
| Mdck | 6.28E-05 |
| Ppb | 0.9613 |
| Vdss | 0.914 |
| Fu | 0.0231 |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.876 |
| Cyp2c19-inh | 0.522 |
| Cyp2c19-sub | 0.098 |
| Cl | 6.886 |
| T12 | 0.93 |
| H-ht | 0.375 |
| Dili | 0.045 |
| Roa | 0.02 |
| Fdamdd | 0.555 |
| Skinsen | 0.9 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.39 |
| Bcf | 0.969 |
| Igc50 | 4.475 |
| Lc50 | 3.401 |
| Lc50dm | 4.12 |
| Nr-ar | 0.117 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.007 |
| Nr-aromatase | 0.681 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.478 |
| Sr-are | 0.6 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.757 |
| Sr-mmp | 0.579 |
| Sr-p53 | 0.209 |
| Vol | 494.264 |
| Dense | 0.891 |
| Flex | 1.7 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.259 |
| Synth | 3.33 |
| Fsp3 | 0.556 |
| Mce-18 | 20 |
| Natural product-likeness | 0.051 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |