(6-Bromopyridin-2-yl)methanol

Introduction

CAS No. :	33674-96-3	MDL No. :	MFCD04039884
Formula :	C6H6BrNO	Boiling Point :	-
Linear Structure Formula :	C5H3N(CH2OH)(Br)	InChI Key :	XDDGKNRSCDEWBR-UHFFFAOYSA-N
M.W :	188.02	Pubchem ID :	3517811
Synonyms :	6-Bromopyridine-2-methanol	Chemical Name :	(6-Bromopyridin-2-yl)methanol

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) :	-10.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	-4.2
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.21
Solubility :	3070.0 mg/ml ; 16.3 mol/l
Class :	Highly soluble
Log S (Ali) :	4.11
Solubility :	2430000.0 mg/ml ; 12900.0 mol/l
Class :	Highly 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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