| General Information | |
|---|---|
| ZINC ID | ZINC000013781721 |
| Molecular Weight (Da) | 382 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC#N)cc1OC2(C)C |
| Molecular Formula | C25H35N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.686 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 6.426 |
| Activity (Ki) in nM | 0.1995 |
| 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 | 1.008 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.29 |
| Xlogp3 | 8.39 |
| Wlogp | 6.75 |
| Mlogp | 4.28 |
| Silicos-it log p | 6.21 |
| Consensus log p | 5.99 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000213 |
| Esol solubility (mol/l) | 5.57E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.38 |
| Ali solubility (mg/ml) | 0.00000016 |
| Ali solubility (mol/l) | 4.21E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 0.0000588 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.67 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.85 |
| Logd | 5.237 |
| Logp | 7.896 |
| F (20%) | 0.997 |
| F (30%) | 0.939 |
| Mdck | - |
| Ppb | 99.56% |
| Vdss | 5.665 |
| Fu | 2.89% |
| Cyp1a2-inh | 0.109 |
| Cyp1a2-sub | 0.755 |
| Cyp2c19-inh | 0.688 |
| Cyp2c19-sub | 0.413 |
| Cl | 3.129 |
| T12 | 0.081 |
| H-ht | 0.865 |
| Dili | 0.136 |
| Roa | 0.254 |
| Fdamdd | 0.951 |
| Skinsen | 0.358 |
| Ec | 0.014 |
| Ei | 0.471 |
| Respiratory | 0.931 |
| Bcf | 2.844 |
| Igc50 | 5.178 |
| Lc50 | 6.312 |
| Lc50dm | 6.322 |
| Nr-ar | 0.133 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.135 |
| Nr-aromatase | 0.806 |
| Nr-er | 0.167 |
| Nr-er-lbd | 0.245 |
| Nr-ppar-gamma | 0.609 |
| Sr-are | 0.695 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.121 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.49 |
| Vol | 428.045 |
| Dense | 0.891 |
| Flex | 0.353 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.438 |
| Synth | 3.809 |
| Fsp3 | 0.64 |
| Mce-18 | 71.366 |
| Natural product-likeness | 1.579 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |