| General Information | |
|---|---|
| ZINC ID | ZINC000299824393 |
| Molecular Weight (Da) | 460 |
| SMILES | Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c3c2-c2c(C)csc2C3)cc1 |
| Molecular Formula | C28N3O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.13 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 6.066 |
| Activity (Ki) in nM | 2.399 |
| Polar Surface Area (PSA) | 75.16 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.07609558 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.5 |
| Ilogp | 0 |
| Xlogp3 | 6.51 |
| Wlogp | 6.13 |
| Mlogp | 4.67 |
| Silicos-it log p | 7.18 |
| Consensus log p | 4.9 |
| Esol log s | -6.82 |
| Esol solubility (mg/ml) | 0.0000696 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -7.88 |
| Ali solubility (mg/ml) | 0.00000599 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.65 |
| Silicos-it solubility (mg/ml) | 0.00000104 |
| Silicos-it solubility (mol/l) | 2.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| 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 | 5.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.469 |
| Logd | 5.332 |
| Logp | 6.662 |
| F (20%) | 0.009 |
| F (30%) | 0.029 |
| Mdck | 2.63E-05 |
| Ppb | 0.9859 |
| Vdss | 1.722 |
| Fu | 0.0155 |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.758 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.771 |
| Cl | 9.624 |
| T12 | 0.015 |
| H-ht | 0.743 |
| Dili | 0.324 |
| Roa | 0.596 |
| Fdamdd | 0.966 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.931 |
| Bcf | 1.732 |
| Igc50 | 4.801 |
| Lc50 | 6.573 |
| Lc50dm | 6.531 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.247 |
| Nr-ahr | 0.009 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.687 |
| Nr-er-lbd | 0.654 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.51 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.596 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.92 |
| Vol | 480.703 |
| Dense | 0.955 |
| Flex | 0.179 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.399 |
| Synth | 4.687 |
| Fsp3 | 0.5 |
| Mce-18 | 121.714 |
| Natural product-likeness | -0.489 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |