| General Information | |
|---|---|
| ZINC ID | ZINC000013557664 |
| Molecular Weight (Da) | 335 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCC#N)cc1OC2(C)C |
| Molecular Formula | C22N1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.599 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 5.19 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 53.25 |
| 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 | 0.878 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.68 |
| Xlogp3 | 5.63 |
| Wlogp | 4.93 |
| Mlogp | 3.56 |
| Silicos-it log p | 5 |
| Consensus log p | 4.56 |
| Esol log s | -5.51 |
| Esol solubility (mg/ml) | 0.00103 |
| Esol solubility (mol/l) | 0.00000307 |
| Esol class | Moderately |
| Ali log s | -6.51 |
| Ali solubility (mg/ml) | 0.000103 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.29 |
| Silicos-it solubility (mg/ml) | 0.0017 |
| Silicos-it solubility (mol/l) | 0.00000507 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| 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 | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.028 |
| Logd | 4.353 |
| Logp | 5.783 |
| F (20%) | 0.922 |
| F (30%) | 0.877 |
| Mdck | - |
| Ppb | 97.93% |
| Vdss | 3.011 |
| Fu | 1.18% |
| Cyp1a2-inh | 0.335 |
| Cyp1a2-sub | 0.668 |
| Cyp2c19-inh | 0.96 |
| Cyp2c19-sub | 0.189 |
| Cl | 7.901 |
| T12 | 0.258 |
| H-ht | 0.948 |
| Dili | 0.384 |
| Roa | 0.15 |
| Fdamdd | 0.968 |
| Skinsen | 0.345 |
| Ec | 0.008 |
| Ei | 0.196 |
| Respiratory | 0.944 |
| Bcf | 2.253 |
| Igc50 | 4.665 |
| Lc50 | 5.927 |
| Lc50dm | 6.164 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.866 |
| Nr-aromatase | 0.793 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.755 |
| Sr-are | 0.751 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.305 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.841 |
| Vol | 370.884 |
| Dense | 0.904 |
| Flex | 0.111 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 5 |
| Qed | 0.477 |
| Synth | 4.034 |
| Fsp3 | 0.5 |
| Mce-18 | 62.758 |
| Natural product-likeness | 2.014 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |