(E)-4-Bromobut-2-enoic acid

Introduction

CAS No. :	13991-36-1	MDL No. :	MFCD00082701
Formula :	C4H5BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOTGZROJTAUYFQ-OWOJBTEDSA-N
M.W :	164.99	Pubchem ID :	6436411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.51
TPSA :	37.3 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.47 mg/ml ; 0.0574 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	11.0 mg/ml ; 0.0668 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	42.2 mg/ml ; 0.256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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