4870-65-9 α-Bromophenylacetic Acid

Introduction

CAS No. :	4870-65-9	MDL No. :	MFCD00004206
Formula :	C8H7BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAKFRZBXTKUFIW-UHFFFAOYSA-N
M.W :	215.04	Pubchem ID :	97919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.86
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.283 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.429 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.451 mg/ml ; 0.0021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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