Methyl 5-Bromovalerate

Introduction

CAS No. :	5454-83-1	MDL No. :	MFCD00000265
Formula :	C6H11BrO2	Boiling Point :	-
Linear Structure Formula :	BrCH2CH2CH2CH2COOCH3	InChI Key :	RAVVJKCSZXAIQP-UHFFFAOYSA-N
M.W :	195.05	Pubchem ID :	79557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	40.11
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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.47 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.76 mg/ml ; 0.00904 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.723 mg/ml ; 0.00371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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