| General Information | |
|---|---|
| ZINC ID | ZINC000066251039 |
| Molecular Weight (Da) | 399 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C |
| Molecular Formula | C25N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.087 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 5.745 |
| Activity (Ki) in nM | 12.303 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.73301869 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 3.91 |
| Xlogp3 | 5.91 |
| Wlogp | 5.03 |
| Mlogp | 3.57 |
| Silicos-it log p | 5.23 |
| Consensus log p | 4.73 |
| Esol log s | -5.66 |
| Esol solubility (mg/ml) | 8.73E-04 |
| Esol solubility (mol/l) | 2.19E-06 |
| Esol class | Moderately |
| Ali log s | -6.76 |
| Ali solubility (mg/ml) | 6.97E-05 |
| Ali solubility (mol/l) | 1.75E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 1.94E-04 |
| Silicos-it solubility (mol/l) | 4.86E-07 |
| 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 | 3 |
| Synthetic accessibility | 5.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.773 |
| Logd | 4.443 |
| Logp | 5.24 |
| F (20%) | 0.158 |
| F (30%) | 0.069 |
| Mdck | 1.60E-05 |
| Ppb | 0.9194 |
| Vdss | 0.887 |
| Fu | 0.0354 |
| Cyp1a2-inh | 0.111 |
| Cyp1a2-sub | 0.609 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.175 |
| Cl | 2.137 |
| T12 | 0.024 |
| H-ht | 0.413 |
| Dili | 0.214 |
| Roa | 0.094 |
| Fdamdd | 0.568 |
| Skinsen | 0.095 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.252 |
| Bcf | 2.29 |
| Igc50 | 4.736 |
| Lc50 | 5.847 |
| Lc50dm | 6.262 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.069 |
| Nr-aromatase | 0.229 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.699 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.902 |
| Sr-mmp | 0.831 |
| Sr-p53 | 0.656 |
| Vol | 435.758 |
| Dense | 0.914 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.683 |
| Fsp3 | 3.944 |
| Mce-18 | 0.76 |
| Natural product-likeness | 63.818 |
| Alarm nmr | -0.614 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |