(2R,3S)-rel-2,3-Dibromosuccinic acid

Introduction

CAS No. :	608-36-6	MDL No. :	MFCD00066439
Formula :	C4H4Br2O4	Boiling Point :	No data available
Linear Structure Formula :	HO2CCHBrCHBrCO2H	InChI Key :	FJWGRXKOBIVTFA-XIXRPRMCSA-N
M.W :	275.88	Pubchem ID :	641611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.63
TPSA :	74.6 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.87 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	1.93 mg/ml ; 0.00699 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	103.0 mg/ml ; 0.373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

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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