2-Bromomalonaldehyde

Introduction

CAS No. :	2065-75-0	MDL No. :	MFCD00459999
Formula :	C3H3BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SURMYNZXHKLDFO-UHFFFAOYSA-N
M.W :	150.96	Pubchem ID :	74945
Synonyms :		Chemical Name :	2-Bromomalonaldehyde

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.8
TPSA :	34.14 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	23.8 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	44.8 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	33.0 mg/ml ; 0.219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P501	UN#:
Hazard Statements:	H302-H318	Packing Group:
GHS Pictogram:

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