| General Information | |
|---|---|
| ZINC ID | ZINC000003166084 |
| Molecular Weight (Da) | 406 |
| SMILES | O=C(NCCC(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 |
| Molecular Formula | C29N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.366 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 6.212 |
| Activity (Ki) in nM | 7943.282 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 0.974 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.73 |
| Xlogp3 | 6.6 |
| Wlogp | 6.16 |
| Mlogp | 5.62 |
| Silicos-it log p | 6.74 |
| Consensus log p | 5.77 |
| Esol log s | -6.49 |
| Esol solubility (mg/ml) | 0.000131 |
| Esol solubility (mol/l) | 0.00000032 |
| Esol class | Poorly sol |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.0000395 |
| Ali solubility (mol/l) | 9.75E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.77 |
| Silicos-it solubility (mg/ml) | 6.87E-09 |
| Silicos-it solubility (mol/l) | 1.69E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.09 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.577 |
| Logd | 4.599 |
| Logp | 6.136 |
| F (20%) | 1 |
| F (30%) | 0.152 |
| Mdck | 1.69E-05 |
| Ppb | 0.9838 |
| Vdss | 1.304 |
| Fu | 0.007 |
| Cyp1a2-inh | 0.042 |
| Cyp1a2-sub | 0.358 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.653 |
| Cl | 4.363 |
| T12 | 0.028 |
| H-ht | 0.732 |
| Dili | 0.296 |
| Roa | 0.023 |
| Fdamdd | 0.718 |
| Skinsen | 0.211 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.046 |
| Bcf | 2.618 |
| Igc50 | 4.787 |
| Lc50 | 4.845 |
| Lc50dm | 5.484 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.523 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.832 |
| Sr-are | 0.11 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.018 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.044 |
| Vol | 461.427 |
| Dense | 0.878 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.374 |
| Synth | 1.877 |
| Fsp3 | 0.138 |
| Mce-18 | 19 |
| Natural product-likeness | -0.47 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |