| General Information | |
|---|---|
| ZINC ID | ZINC000095593566 |
| Molecular Weight (Da) | 413 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21 |
| Molecular Formula | C24N2O2S1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.573 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.496 |
| Activity (Ki) in nM | 1.122 |
| Polar Surface Area (PSA) | 79.34 |
| 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 | 1.003 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.97 |
| Xlogp3 | 6.03 |
| Wlogp | 5.26 |
| Mlogp | 3.73 |
| Silicos-it log p | 6.03 |
| Consensus log p | 5 |
| Esol log s | -5.96 |
| Esol solubility (mg/ml) | 0.000448 |
| Esol solubility (mol/l) | 0.00000108 |
| Esol class | Moderately |
| Ali log s | -7.47 |
| Ali solubility (mg/ml) | 0.0000138 |
| Ali solubility (mol/l) | 3.35E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 0.000156 |
| Silicos-it solubility (mol/l) | 0.00000037 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.54 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.447 |
| Logd | 4.457 |
| Logp | 5.399 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 2.75E-05 |
| Ppb | 0.9596 |
| Vdss | 1 |
| Fu | 0.0153 |
| Cyp1a2-inh | 0.202 |
| Cyp1a2-sub | 0.175 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.146 |
| Cl | 2.093 |
| T12 | 0.01 |
| H-ht | 0.468 |
| Dili | 0.295 |
| Roa | 0.023 |
| Fdamdd | 0.439 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.9 |
| Bcf | 2.024 |
| Igc50 | 4.796 |
| Lc50 | 5.943 |
| Lc50dm | 6.174 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.812 |
| Nr-aromatase | 0.024 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.492 |
| Sr-are | 0.726 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.887 |
| Sr-mmp | 0.737 |
| Sr-p53 | 0.866 |
| Vol | 425.779 |
| Dense | 0.968 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.658 |
| Synth | 4.004 |
| Fsp3 | 0.667 |
| Mce-18 | 70 |
| Natural product-likeness | -1.019 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |