2-(Pyrimidin-2-yl)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	933191-25-4	MDL No. :	MFCD16869027
Formula :	C9H6N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WULZRCCJSITGMR-UHFFFAOYSA-N
M.W :	202.17	Pubchem ID :	53396479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.02
TPSA :	88.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	8.61 mg/ml ; 0.0426 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	15.5 mg/ml ; 0.0765 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.317 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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