4-Chloro-6-methoxy-2-phenylpyrimidine

Introduction

CAS No. :	4319-72-6	MDL No. :	MFCD00697487
Formula :	C11H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBTGOHDLYMJRQB-UHFFFAOYSA-N
M.W :	220.66	Pubchem ID :	824693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.97
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0291 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.026 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00265 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

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

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