| General Information | |
|---|---|
| ZINC ID | ZINC000096938365 |
| Molecular Weight (Da) | 363 |
| SMILES | CCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21 |
| Molecular Formula | C24N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.591 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.011 |
| Activity (Ki) in nM | 95.499 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.05390751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.12 |
| Xlogp3 | 5.91 |
| Wlogp | 5.62 |
| Mlogp | 4.47 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.1 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.000715 |
| Esol solubility (mol/l) | 0.00000197 |
| Esol class | Moderately |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 0.000221 |
| Ali solubility (mol/l) | 0.00000061 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.17 |
| Silicos-it solubility (mg/ml) | 0.0000246 |
| Silicos-it solubility (mol/l) | 6.78E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.32 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.913 |
| Logd | 4.432 |
| Logp | 6.134 |
| F (20%) | 0.593 |
| F (30%) | 0.441 |
| Mdck | 1.11E-05 |
| Ppb | 0.9624 |
| Vdss | 1.251 |
| Fu | 0.0156 |
| Cyp1a2-inh | 0.573 |
| Cyp1a2-sub | 0.331 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.065 |
| Cl | 4.344 |
| T12 | 0.051 |
| H-ht | 0.787 |
| Dili | 0.875 |
| Roa | 0.245 |
| Fdamdd | 0.881 |
| Skinsen | 0.59 |
| Ec | 0.003 |
| Ei | 0.098 |
| Respiratory | 0.621 |
| Bcf | 1.973 |
| Igc50 | 5.201 |
| Lc50 | 5.697 |
| Lc50dm | 5.194 |
| Nr-ar | 0.221 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.556 |
| Nr-aromatase | 0.821 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.65 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.551 |
| Sr-mmp | 0.613 |
| Sr-p53 | 0.628 |
| Vol | 401.763 |
| Dense | 0.902 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.494 |
| Synth | 1.984 |
| Fsp3 | 0.458 |
| Mce-18 | 45.714 |
| Natural product-likeness | -0.954 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |