4-Chloro-2,6-dimethoxypyrimidine-5-carbaldehyde

Introduction

CAS No. :	134221-52-6	MDL No. :	MFCD22556259
Formula :	C7H7ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSUIGOHQLMJUSE-UHFFFAOYSA-N
M.W :	202.60	Pubchem ID :	10976550
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	45.41
TPSA :	61.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.93 mg/ml ; 0.00953 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.52 mg/ml ; 0.00749 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.674 mg/ml ; 0.00333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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