Benzyl 4-bromobutanoate

Introduction

CAS No. :	126430-46-4	MDL No. :	MFCD00143681
Formula :	C11H13BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJUJDJNFXYNOKI-UHFFFAOYSA-N
M.W :	257.12	Pubchem ID :	3832489
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.79
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.136 mg/ml ; 0.000529 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.139 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00707 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P305+P351+P338-P312-P337+P313	UN#:	N/A
Hazard Statements:	H302-H312-H319	Packing Group:	N/A
GHS Pictogram:

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