4-Amino-2-(methylthio)pyrimidine-5-carbaldehyde

Introduction

CAS No. :	770-31-0	MDL No. :	MFCD08669438
Formula :	C6H7N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGONQMFYFJRAIG-UHFFFAOYSA-N
M.W :	169.20	Pubchem ID :	295769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.54
TPSA :	94.17 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.17 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	0.918 mg/ml ; 0.00543 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.12 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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