Methyl 4-bromobutanoate

Introduction

CAS No. :	4897-84-1	MDL No. :	MFCD00041482
Formula :	C5H9BrO2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)3COOCH3	InChI Key :	QAWFLJGZSZIZHO-UHFFFAOYSA-N
M.W :	181.03	Pubchem ID :	107604
Synonyms :		Chemical Name :	Methyl 4-bromobutanoate

Physicochemical Properties

Num. heavy atoms :	8
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 :	35.3
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) :	2.07
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.9 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	5.27 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.72 mg/ml ; 0.00951 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P370+P378-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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