Alternatived Products of [ 778-48-3 ] Product Details of [ 778-48-3 ]
CAS No. : | 778-48-3 | MDL No. : | MFCD00028857 |
Formula : |
C14H12O
| Boiling Point : | No data available |
Linear Structure Formula : | - | InChI Key : | HQVRULPLURPAJY-UHFFFAOYSA-N |
M.W : |
196.24
| Pubchem ID : | 240461 |
Synonyms : | |
Calculated chemistry of [ 778-48-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.21 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 61.8 |
TPSA : | 17.07 Ų |
Pharmacokinetics
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.18 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 3.27 |
Log Po/w (WLOGP) : | 3.36 |
Log Po/w (MLOGP) : | 2.91 |
Log Po/w (SILICOS-IT) : | 4.08 |
Consensus Log Po/w : | 3.17 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -3.61 |
Solubility : | 0.0482 mg/ml ; 0.000245 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.0977 mg/ml ; 0.000498 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.07 |
Solubility : | 0.00165 mg/ml ; 0.00000843 mol/l |
Class : | Moderately soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.67 |