| General Information | |
|---|---|
| ZINC ID | ZINC000028864563 |
| Molecular Weight (Da) | 455 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(=O)c2cc(Cl)ccc21 |
| Molecular Formula | C27Cl1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.626 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 6.33 |
| Activity (Ki) in nM | 54.954 |
| 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 | 0.81070816 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.2 |
| Xlogp3 | 7.07 |
| Wlogp | 6.32 |
| Mlogp | 4.51 |
| Silicos-it log p | 6.55 |
| Consensus log p | 5.73 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 5.94E-05 |
| Esol solubility (mol/l) | 1.30E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.96 |
| Ali solubility (mg/ml) | 4.98E-06 |
| Ali solubility (mol/l) | 1.09E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.55 |
| Silicos-it solubility (mg/ml) | 1.27E-06 |
| Silicos-it solubility (mol/l) | 2.79E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.06 |
| 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 | 2 |
| Synthetic accessibility | 5.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.239 |
| Logd | 4.423 |
| Logp | 6.444 |
| F (20%) | 0.002 |
| F (30%) | 0.078 |
| Mdck | 1.52E-05 |
| Ppb | 0.9532 |
| Vdss | 1.104 |
| Fu | 0.0319 |
| Cyp1a2-inh | 0.077 |
| Cyp1a2-sub | 0.199 |
| Cyp2c19-inh | 0.746 |
| Cyp2c19-sub | 0.716 |
| Cl | 1.319 |
| T12 | 0.026 |
| H-ht | 0.823 |
| Dili | 0.739 |
| Roa | 0.26 |
| Fdamdd | 0.962 |
| Skinsen | 0.618 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.311 |
| Bcf | 1.446 |
| Igc50 | 4.54 |
| Lc50 | 4.128 |
| Lc50dm | 5.778 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.906 |
| Nr-aromatase | 0.43 |
| Nr-er | 0.101 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.577 |
| Sr-atad5 | 0.297 |
| Sr-hse | 0.883 |
| Sr-mmp | 0.812 |
| Sr-p53 | 0.818 |
| Vol | 471.732 |
| Dense | 0.963 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.519 |
| Fsp3 | 4.95 |
| Mce-18 | 0.63 |
| Natural product-likeness | 110.545 |
| Alarm nmr | -1.029 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |