5-Bromo-2-hydroxymethylpyridine

Introduction

CAS No. :	88139-91-7	MDL No. :	MFCD04035597
Formula :	C6H6BrNO	Boiling Point :	-
Linear Structure Formula :	NC5H3(CH2OH)Br	InChI Key :	RUCZFWMEACWFER-UHFFFAOYSA-N
M.W :	188.02	Pubchem ID :	5200169
Synonyms :	5-Bromo-2-pyridinemethanol	Chemical Name :	5-Bromo-2-hydroxymethylpyridine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.06
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.55 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	20.5 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.368 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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