4-Bromomandelicacid

Introduction

CAS No. :	6940-50-7	MDL No. :	MFCD00004232
Formula :	C8H7BrO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BHZBRPQOYFDTAB-UHFFFAOYSA-N
M.W :	231.04	Pubchem ID :	97930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.85
TPSA :	57.53 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.01 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.6 mg/ml ; 0.00691 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.82 mg/ml ; 0.00787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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