Methyl 2,4-dibromobutanoate

Introduction

CAS No. :	29547-04-4	MDL No. :	MFCD00130152
Formula :	C5H8Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQHIGEQXJBMKKY-UHFFFAOYSA-N
M.W :	259.92	Pubchem ID :	296716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.17
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.85 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.49 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.781 mg/ml ; 0.00301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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