(R)-2-Bromobutanoic acid

Introduction

CAS No. :	2681-94-9	MDL No. :	MFCD00210111
Formula :	C4H7BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAQLSKVCTLCIIE-GSVOUGTGSA-N
M.W :	167.00	Pubchem ID :	6992738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.98
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.84 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.6 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	19.2 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P270-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3265
Hazard Statements:	H302-H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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