Alternatived Products of [ 552-59-0 ]
Product Details of [ 552-59-0 ]
CAS No. : 552-59-0
MDL No. : MFCD00016951
Formula :
C16 H12 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : KQMVAGISDHMXJJ-UHFFFAOYSA-N
M.W :
284.26
Pubchem ID : 5281804
Synonyms :
Calculated chemistry of [ 552-59-0 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
16
Fraction Csp3 :
0.06
Num. rotatable bonds :
2
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
78.46
TPSA :
79.9 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.91 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.5
Log Po/w (XLOGP3) :
2.99
Log Po/w (WLOGP) :
2.88
Log Po/w (MLOGP) :
0.77
Log Po/w (SILICOS-IT) :
3.03
Consensus Log Po/w :
2.43
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.92
Solubility :
0.0343 mg/ml ; 0.000121 mol/l
Class :
Soluble
Log S (Ali) :
-4.33
Solubility :
0.0132 mg/ml ; 0.0000466 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.1
Solubility :
0.00225 mg/ml ; 0.00000791 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.96
Application In Synthesis of [ 552-59-0 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 552-59-0 ]