Alternatived Products of [ 110371-27-2 ]
Product Details of [ 110371-27-2 ]
CAS No. : 110371-27-2
MDL No. : MFCD00830226
Formula :
C11 H16 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WDMXFGRBVZYIIN-UHFFFAOYSA-N
M.W :
212.24
Pubchem ID : 13761773
Synonyms :
Calculated chemistry of [ 110371-27-2 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.82
Num. rotatable bonds :
3
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
53.3
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) :
-6.79 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.87
Log Po/w (XLOGP3) :
1.14
Log Po/w (WLOGP) :
1.58
Log Po/w (MLOGP) :
1.45
Log Po/w (SILICOS-IT) :
1.71
Consensus Log Po/w :
1.55
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.85
Water Solubility
Log S (ESOL) :
-1.68
Solubility :
4.47 mg/ml ; 0.0211 mol/l
Class :
Very soluble
Log S (Ali) :
-2.07
Solubility :
1.81 mg/ml ; 0.00852 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-1.53
Solubility :
6.22 mg/ml ; 0.0293 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.58
Safety of [ 110371-27-2 ]