3-Bromopyruvic Acid

Introduction

CAS No. :	1113-59-3	MDL No. :	MFCD00002587
Formula :	C3H3BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRRZDZJYSJLDBS-UHFFFAOYSA-N
M.W :	166.96	Pubchem ID :	70684
Synonyms :	Bromopyruvic acid;Hexokinase II Inhibitor II, 3-BP;NSC 62343;NSC 11731;β-Bromopyruvic acid;3-BP;Hexokinase II Inhibitor II;3-Bromopyruvate	Chemical Name :	3-Bromopyruvic Acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.38
TPSA :	54.37 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.26
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	15.5 mg/ml ; 0.0927 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.3 mg/ml ; 0.0676 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	59.0 mg/ml ; 0.353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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