| General Information | |
|---|---|
| ZINC ID | ZINC000058574700 |
| Molecular Weight (Da) | 509 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(Cl)s3)ccc21 |
| Molecular Formula | C29Cl1N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.589 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 7.373 |
| Activity (Ki) in nM | 44.668 |
| Polar Surface Area (PSA) | 79.34 |
| 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 | 1.03983068 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.6 |
| Xlogp3 | 7.95 |
| Wlogp | 7.27 |
| Mlogp | 4.71 |
| Silicos-it log p | 7.74 |
| Consensus log p | 6.45 |
| Esol log s | -7.79 |
| Esol solubility (mg/ml) | 8.18E-06 |
| Esol solubility (mol/l) | 1.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.47 |
| Ali solubility (mg/ml) | 1.74E-07 |
| Ali solubility (mol/l) | 3.41E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.07 |
| Silicos-it solubility (mg/ml) | 4.35E-07 |
| Silicos-it solubility (mol/l) | 8.55E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.76 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.337 |
| Logd | 4.833 |
| Logp | 6.989 |
| F (20%) | 0.019 |
| F (30%) | 0.03 |
| Mdck | 1.57E-05 |
| Ppb | 0.9989 |
| Vdss | 1.003 |
| Fu | 0.0111 |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.152 |
| Cyp2c19-inh | 0.625 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.217 |
| T12 | 0.001 |
| H-ht | 0.88 |
| Dili | 0.41 |
| Roa | 0.39 |
| Fdamdd | 0.801 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.909 |
| Bcf | 1.691 |
| Igc50 | 5.341 |
| Lc50 | 6.362 |
| Lc50dm | 6.462 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.903 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.488 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.465 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.501 |
| Sr-hse | 0.956 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.956 |
| Vol | 511.004 |
| Dense | 0.995 |
| Flex | 30 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.341 |
| Fsp3 | 3.831 |
| Mce-18 | 0.517 |
| Natural product-likeness | 81 |
| Alarm nmr | -1.248 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |