Ethyl 5-bromo-2-(methylthio)pyrimidine-4-carboxylate

Introduction

CAS No. :	74840-38-3	MDL No. :	MFCD18642497
Formula :	C8H9BrN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAZCVNCWMFKYJI-UHFFFAOYSA-N
M.W :	277.14	Pubchem ID :	12595183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.54
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.245 mg/ml ; 0.000883 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0777 mg/ml ; 0.00028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0913 mg/ml ; 0.00033 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

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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