5-Bromopentanoic acid

Introduction

CAS No. :	2067-33-6	MDL No. :	MFCD00004414
Formula :	C5H9BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNXNUPJZWYOKMW-UHFFFAOYSA-N
M.W :	181.03	Pubchem ID :	16368
Synonyms :		Chemical Name :	5-Bromopentanoic acid

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 :	1.0
Molar Refractivity :	35.79
TPSA :	37.3 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.12 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.33 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.42 mg/ml ; 0.0189 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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