| General Information | |
|---|---|
| ZINC ID | ZINC000040977160 |
| Molecular Weight (Da) | 435 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C(C)C)ccc21 |
| Molecular Formula | C28N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.062 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 6.447 |
| Activity (Ki) in nM | 1230.27 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.08333647 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.96 |
| Xlogp3 | 6.78 |
| Wlogp | 6.01 |
| Mlogp | 4.24 |
| Silicos-it log p | 6.05 |
| Consensus log p | 5.61 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.000135 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.66 |
| Ali solubility (mg/ml) | 0.00000951 |
| Ali solubility (mol/l) | 2.19E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 0.0000118 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.685 |
| Logd | 4.954 |
| Logp | 6.306 |
| F (20%) | 0.047 |
| F (30%) | 0.066 |
| Mdck | - |
| Ppb | 96.73% |
| Vdss | 1.012 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.114 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.644 |
| Cyp2c19-sub | 0.125 |
| Cl | 2.07 |
| T12 | 0.006 |
| H-ht | 0.541 |
| Dili | 0.244 |
| Roa | 0.161 |
| Fdamdd | 0.477 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.73 |
| Bcf | 2.452 |
| Igc50 | 5.106 |
| Lc50 | 5.921 |
| Lc50dm | 6.384 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.672 |
| Nr-aromatase | 0.264 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.925 |
| Sr-mmp | 0.754 |
| Sr-p53 | 0.813 |
| Vol | 473.817 |
| Dense | 0.917 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.542 |
| Synth | 3.705 |
| Fsp3 | 0.643 |
| Mce-18 | 70.609 |
| Natural product-likeness | -0.938 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |