| General Information | |
|---|---|
| ZINC ID | ZINC000096938356 |
| Molecular Weight (Da) | 365 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=S)N3CCCCC3)ccc21 |
| Molecular Formula | C23N2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.379 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 6.978 |
| Activity (Ki) in nM | 50.119 |
| Polar Surface Area (PSA) | 40.26 |
| 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 | 1.056 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.2 |
| Xlogp3 | 5.97 |
| Wlogp | 5.77 |
| Mlogp | 4.73 |
| Silicos-it log p | 6.43 |
| Consensus log p | 5.42 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 0.000533 |
| Esol solubility (mol/l) | 0.00000146 |
| Esol class | Moderately |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.0000933 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 0.0000394 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.29 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.053 |
| Logd | 4.709 |
| Logp | 6.396 |
| F (20%) | 0.028 |
| F (30%) | 0.037 |
| Mdck | 6.69E-06 |
| Ppb | 0.9656 |
| Vdss | 1.535 |
| Fu | 0.0115 |
| Cyp1a2-inh | 0.716 |
| Cyp1a2-sub | 0.346 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.079 |
| Cl | 5.823 |
| T12 | 0.042 |
| H-ht | 0.473 |
| Dili | 0.942 |
| Roa | 0.138 |
| Fdamdd | 0.883 |
| Skinsen | 0.486 |
| Ec | 0.003 |
| Ei | 0.128 |
| Respiratory | 0.49 |
| Bcf | 2.251 |
| Igc50 | 5.374 |
| Lc50 | 6.379 |
| Lc50dm | 5.325 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.636 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.664 |
| Sr-atad5 | 0.103 |
| Sr-hse | 0.767 |
| Sr-mmp | 0.53 |
| Sr-p53 | 0.686 |
| Vol | 394.186 |
| Dense | 0.924 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 5 |
| Qed | 0.396 |
| Synth | 2.19 |
| Fsp3 | 0.435 |
| Mce-18 | 46.061 |
| Natural product-likeness | -0.998 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |