5,6-Dihydroxy-2-phenylpyrimidine-4-carboxylic acid

Introduction

CAS No. :	62222-38-2	MDL No. :	MFCD09701383
Formula :	C11H8N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCILTNACHNCSCB-UHFFFAOYSA-N
M.W :	232.19	Pubchem ID :	135406878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.47
TPSA :	103.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.315 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0466 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.922 mg/ml ; 0.00397 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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