Ethyl 5-bromovalerate

Introduction

CAS No. :	14660-52-7	MDL No. :	MFCD00000266
Formula :	C7H13BrO2	Boiling Point :	No data available
Linear Structure Formula :	C4H8O2C2H3BrCH2	InChI Key :	AFRWBGJRWRHQOV-UHFFFAOYSA-N
M.W :	209.08	Pubchem ID :	84580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.92
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.63 mg/ml ; 0.00781 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.923 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.303 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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