Ethyl 3-(4-bromophenyl)propanoate

Introduction

CAS No. :	40640-98-0	MDL No. :	MFCD07772961
Formula :	C11H13BrO2	Boiling Point :	-
Linear Structure Formula :	BrC6H4CH2CH2COOC2H5	InChI Key :	STMHGPFYLQOGJD-UHFFFAOYSA-N
M.W :	257.12	Pubchem ID :	12731927
Synonyms :		Chemical Name :	Ethyl 3-(4-bromophenyl)propanoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.62
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0683 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0572 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00735 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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