(2-Bromothiazol-4-yl)methanol

Introduction

CAS No. :	5198-86-7	MDL No. :	MFCD04115727
Formula :	C4H4BrNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRPHIGOLOLSXAI-UHFFFAOYSA-N
M.W :	194.05	Pubchem ID :	2763211
Synonyms :		Chemical Name :	(2-Bromothiazol-4-yl)methanol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.94
TPSA :	61.36 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.37 mg/ml ; 0.00705 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.89 mg/ml ; 0.00972 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	2.04 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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