5-(3-Bromophenyl)pentanoic acid

Introduction

CAS No. :	857480-35-4	MDL No. :	MFCD18459232
Formula :	C11H13BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKXZWOVJAKICNE-UHFFFAOYSA-N
M.W :	257.12	Pubchem ID :	11680443
Synonyms :

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 :	1.0
Molar Refractivity :	60.11
TPSA :	37.3 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0849 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0481 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0146 mg/ml ; 0.0000568 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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