4-Bromo-2-(methylthio)pyrimidine

Introduction

CAS No. :	959236-97-6	MDL No. :	MFCD09878932
Formula :	C5H5BrN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZSQAGYDWPPKPE-UHFFFAOYSA-N
M.W :	205.08	Pubchem ID :	45787531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.45
TPSA :	51.08 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.294 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.347 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.201 mg/ml ; 0.000982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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