2-Chloro-4-methoxy-6-methylpyrimidine

Introduction

CAS No. :	22536-64-7	MDL No. :	MFCD08689881
Formula :	C6H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBGCZKKCKKDPOI-UHFFFAOYSA-N
M.W :	158.59	Pubchem ID :	12490571
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.5
TPSA :	35.01 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.662 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.94 mg/ml ; 0.00593 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.269 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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