| General Information | |
|---|---|
| ZINC ID | ZINC000071294729 |
| Molecular Weight (Da) | 409 |
| SMILES | CCc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCCCC3)c12 |
| Molecular Formula | C24N4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.852 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.818 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 62.19 |
| 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 | 0.816 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.58 |
| Ilogp | 4.58 |
| Xlogp3 | 5.96 |
| Wlogp | 5.37 |
| Mlogp | 3.43 |
| Silicos-it log p | 6.12 |
| Consensus log p | 5.09 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000333 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000371 |
| Ali solubility (mol/l) | 9.08E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 0.0000518 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.56 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.932 |
| Logd | 4.805 |
| Logp | 6.241 |
| F (20%) | 0.408 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 97.07% |
| Vdss | 2.93 |
| Fu | 1.05% |
| Cyp1a2-inh | 0.566 |
| Cyp1a2-sub | 0.757 |
| Cyp2c19-inh | 0.757 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.944 |
| T12 | 0.016 |
| H-ht | 0.977 |
| Dili | 0.809 |
| Roa | 0.312 |
| Fdamdd | 0.86 |
| Skinsen | 0.211 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.553 |
| Bcf | 1.338 |
| Igc50 | 4.793 |
| Lc50 | 5.129 |
| Lc50dm | 4.833 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.724 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.669 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.929 |
| Sr-mmp | 0.735 |
| Sr-p53 | 0.391 |
| Vol | 427.555 |
| Dense | 0.955 |
| Flex | 0.231 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.509 |
| Synth | 2.79 |
| Fsp3 | 0.583 |
| Mce-18 | 60.632 |
| Natural product-likeness | -1.27 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |