3,3-Dibromo-2-oxopropanoic acid

Introduction

CAS No. :	600-35-1	MDL No. :	MFCD01686782
Formula :	C3H2Br2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UPWSEHPIDUSFRO-UHFFFAOYSA-N
M.W :	245.85	Pubchem ID :	120293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	34.25
TPSA :	54.37 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	2.03 mg/ml ; 0.00826 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.98 mg/ml ; 0.00806 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	26.8 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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