(5-Bromo-2-(methylthio)pyrimidin-4-yl)methanol

Introduction

CAS No. :	944317-70-8	MDL No. :	MFCD18452144
Formula :	C6H7BrN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTRLNWHDSFOBEJ-UHFFFAOYSA-N
M.W :	235.10	Pubchem ID :	66524860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.58
TPSA :	71.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.74 mg/ml ; 0.00741 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.51 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.34 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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