2-(Methylthio)pyrimidine-5-carbaldehyde

Introduction

CAS No. :	90905-31-0	MDL No. :	MFCD03780729
Formula :	C6H6N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OERITKQWELOJBM-UHFFFAOYSA-N
M.W :	154.19	Pubchem ID :	3151865
Synonyms :		Chemical Name :	2-(Methylthio)pyrimidine-5-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.14
TPSA :	68.15 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) :	1.31
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.74 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	4.75 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.27 mg/ml ; 0.00826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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