4-(2-Bromoethyl)benzoic acid

Introduction

CAS No. :	52062-92-7	MDL No. :	MFCD00016541
Formula :	C9H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKMRWJWLBHHGCF-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	104068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.04
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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.093 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0628 mg/ml ; 0.000274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0832 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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