4,6-Dimethoxypyrimidine-2-carboxylic acid

Introduction

CAS No. :	128276-50-6	MDL No. :	MFCD03645365
Formula :	C7H8N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PRXXMEMJCXTHTP-UHFFFAOYSA-N
M.W :	184.15	Pubchem ID :	4422483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.98
TPSA :	81.54 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.22 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.02 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	9.62 mg/ml ; 0.0522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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