2-Chloro-4-ethoxy-6-methylpyrimidine

Introduction

CAS No. :	37482-64-7	MDL No. :	MFCD00234338
Formula :	C7H9ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEGXTHMAVSWQTH-UHFFFAOYSA-N
M.W :	172.61	Pubchem ID :	15288671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.31
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.441 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.423 mg/ml ; 0.00245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.113 mg/ml ; 0.000655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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