Methyl 2,5-dibromopentanoate

Introduction

CAS No. :	50995-48-7	MDL No. :	MFCD02684289
Formula :	C6H10Br2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVHCGWPKBSEBTH-UHFFFAOYSA-N
M.W :	273.95	Pubchem ID :	10912698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.98
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.507 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.665 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.327 mg/ml ; 0.00119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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