| General Information | |
|---|---|
| ZINC ID | ZINC000040918104 |
| Molecular Weight (Da) | 421 |
| SMILES | Nc1ccc([C@@H](C(=O)NCCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 |
| Molecular Formula | C29N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.066 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 5.466 |
| Activity (Ki) in nM | 1202.264 |
| Polar Surface Area (PSA) | 55.12 |
| 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 | 0.93949103 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.27 |
| Xlogp3 | 5.92 |
| Wlogp | 5.75 |
| Mlogp | 5.01 |
| Silicos-it log p | 6.02 |
| Consensus log p | 5.19 |
| Esol log s | -6.14 |
| Esol solubility (mg/ml) | 0.000306 |
| Esol solubility (mol/l) | 0.00000072 |
| Esol class | Poorly sol |
| Ali log s | -6.85 |
| Ali solubility (mg/ml) | 0.0000591 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.4 |
| Silicos-it solubility (mg/ml) | 1.68E-08 |
| Silicos-it solubility (mol/l) | 3.99E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.593 |
| Logd | 4.13 |
| Logp | 5.507 |
| F (20%) | 0.995 |
| F (30%) | 0.362 |
| Mdck | 1.60E-05 |
| Ppb | 0.9805 |
| Vdss | 1.424 |
| Fu | 0.0094 |
| Cyp1a2-inh | 0.058 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.875 |
| Cl | 6.435 |
| T12 | 0.02 |
| H-ht | 0.57 |
| Dili | 0.187 |
| Roa | 0.312 |
| Fdamdd | 0.838 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.502 |
| Bcf | 1.965 |
| Igc50 | 4.658 |
| Lc50 | 5.681 |
| Lc50dm | 6.994 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.46 |
| Nr-aromatase | 0.647 |
| Nr-er | 0.547 |
| Nr-er-lbd | 0.112 |
| Nr-ppar-gamma | 0.899 |
| Sr-are | 0.176 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.598 |
| Vol | 472.424 |
| Dense | 0.889 |
| Flex | 0.36 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.357 |
| Synth | 2.504 |
| Fsp3 | 0.138 |
| Mce-18 | 40 |
| Natural product-likeness | -0.472 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |