2,3-Dibromopropionic acid

Introduction

CAS No. :	600-05-5	MDL No. :	MFCD00004212
Formula :	C3H4Br2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZMYAKSMZTVWUJB-UHFFFAOYSA-N
M.W :	231.87	Pubchem ID :	11746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.05
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) :	1.13
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.24 mg/ml ; 0.00966 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	3.97 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	8.84 mg/ml ; 0.0381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H341-H290	Packing Group:	Ⅲ
GHS Pictogram:

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