Methyl 2-bromopropanoate

Introduction

CAS No. :	5445-17-0	MDL No. :	MFCD00000143
Formula :	C4H7BrO2	Boiling Point :	No data available
Linear Structure Formula :	CH3CHBrCOOCH3	InChI Key :	ACEONLNNWKIPTM-UHFFFAOYSA-N
M.W :	167.00	Pubchem ID :	95576
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 :	0.0
Molar Refractivity :	30.5
TPSA :	26.3 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.51 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.75 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	9.68 mg/ml ; 0.0579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P280-P370+P378-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310	UN#:	2920
Hazard Statements:	H314-H226	Packing Group:	Ⅱ
GHS Pictogram:

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