Alternatived Products of [ 120-74-1 ]
Product Details of [ 120-74-1 ]
CAS No. : | 120-74-1 |
MDL No. : | MFCD00085356 |
Formula : |
C8H10O2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | FYGUSUBEMUKACF-UHFFFAOYSA-N |
M.W : |
138.16
|
Pubchem ID : | 78949 |
Synonyms : |
|
Chemical Name : | Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid |
Calculated chemistry of [ 120-74-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.62 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
37.64 |
TPSA : |
37.3 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.31 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.45 |
Log Po/w (XLOGP3) : |
1.17 |
Log Po/w (WLOGP) : |
1.28 |
Log Po/w (MLOGP) : |
1.46 |
Log Po/w (SILICOS-IT) : |
0.79 |
Consensus Log Po/w : |
1.23 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-1.37 |
Solubility : |
5.92 mg/ml ; 0.0429 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.55 |
Solubility : |
3.91 mg/ml ; 0.0283 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
0.0 |
Solubility : |
137.0 mg/ml ; 0.991 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.35 |