397308-78-0 4-Hydroxy-2-(methylthio)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	397308-78-0	MDL No. :	MFCD09759031
Formula :	C6H6N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MOAJQWKFKCJUKP-UHFFFAOYSA-N
M.W :	186.19	Pubchem ID :	295895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.74
TPSA :	108.61 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.21 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.97
Solubility :	0.198 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	20.9 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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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