2-(Methylthio)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	110099-94-0	MDL No. :	MFCD07394096
Formula :	C6H6N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BIJIAHGQTQWGJB-UHFFFAOYSA-N
M.W :	170.19	Pubchem ID :	3631794
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.71
TPSA :	88.38 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.07 mg/ml ; 0.0298 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.71 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	5.16 mg/ml ; 0.0303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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

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