4-Amino-2-(methylthio)pyrimidine-5-carboxylic acid

Introduction

CAS No. :	771-81-3	MDL No. :	MFCD00186102
Formula :	C6H7N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOBVZYNKWONVRH-UHFFFAOYSA-N
M.W :	185.20	Pubchem ID :	22134738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.12
TPSA :	114.4 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.55 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-2.76
Solubility :	0.32 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	12.6 mg/ml ; 0.0682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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