Alternatived Products of [ 102362-04-9 ]
Product Details of [ 102362-04-9 ]
CAS No. : 102362-04-9
MDL No. : MFCD20644542
Formula :
C10 H10 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OFDZQWIOLLRCOX-UHFFFAOYSA-N
M.W :
194.18
Pubchem ID : 70045559
Synonyms :
Calculated chemistry of [ 102362-04-9 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.2
Num. rotatable bonds :
3
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
50.09
TPSA :
63.6 Ų
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) :
-6.91 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.46
Log Po/w (XLOGP3) :
0.81
Log Po/w (WLOGP) :
1.6
Log Po/w (MLOGP) :
1.0
Log Po/w (SILICOS-IT) :
1.6
Consensus Log Po/w :
1.29
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-1.67
Solubility :
4.12 mg/ml ; 0.0212 mol/l
Class :
Very soluble
Log S (Ali) :
-1.73
Solubility :
3.64 mg/ml ; 0.0187 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-2.24
Solubility :
1.12 mg/ml ; 0.00578 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.53
Safety of [ 102362-04-9 ]