| General Information | |
|---|---|
| ZINC ID | ZINC000045371500 |
| Molecular Weight (Da) | 371 |
| SMILES | CCCCCc1cc(CNC(N)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.467 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.432 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 64.35 |
| 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 | 0.71841573 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.2 |
| Xlogp3 | 5.87 |
| Wlogp | 5.05 |
| Mlogp | 3.96 |
| Silicos-it log p | 4.74 |
| Consensus log p | 4.56 |
| Esol log s | -5.54 |
| Esol solubility (mg/ml) | 1.07E-03 |
| Esol solubility (mol/l) | 2.90E-06 |
| Esol class | Moderately |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 3.76E-05 |
| Ali solubility (mol/l) | 1.01E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 1.13E-04 |
| Silicos-it solubility (mol/l) | 3.05E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.574 |
| Logd | 4.864 |
| Logp | 6.491 |
| F (20%) | 0.977 |
| F (30%) | 0.97 |
| Mdck | 1.80E-05 |
| Ppb | 0.9968 |
| Vdss | 2.999 |
| Fu | 0.0184 |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.927 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.832 |
| Cl | 4.396 |
| T12 | 0.146 |
| H-ht | 0.934 |
| Dili | 0.313 |
| Roa | 0.042 |
| Fdamdd | 0.943 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.491 |
| Bcf | 1.715 |
| Igc50 | 4.747 |
| Lc50 | 6.878 |
| Lc50dm | 6.434 |
| Nr-ar | 0.568 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.542 |
| Nr-aromatase | 0.034 |
| Nr-er | 0.301 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.114 |
| Sr-are | 0.343 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.285 |
| Sr-mmp | 0.795 |
| Sr-p53 | 0.052 |
| Vol | 407.086 |
| Dense | 0.91 |
| Flex | 17 |
| Nstereo | 0.412 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.534 |
| Fsp3 | 3.59 |
| Mce-18 | 0.609 |
| Natural product-likeness | 65.405 |
| Alarm nmr | 1.368 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |