5-Chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid

Introduction

CAS No. :	38275-34-2	MDL No. :	MFCD00507244
Formula :	C6H5ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZUPWJVRWIVWEF-UHFFFAOYSA-N
M.W :	236.63	Pubchem ID :	1241459
Synonyms :		Chemical Name :	5-Chloro-2-(methylsulfonyl)pyrimidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.1
TPSA :	105.6 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	5.22 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	2.17 mg/ml ; 0.00915 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.58 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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