4,6-Dimethoxypyrimidine-5-carbaldehyde

Introduction

CAS No. :	4558-59-2	MDL No. :	MFCD01912557
Formula :	C7H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQGFZQFGVYDFOP-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	4436645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.4
TPSA :	61.31 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	10.0 mg/ml ; 0.0596 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	12.8 mg/ml ; 0.0761 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.38 mg/ml ; 0.0141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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