2-Hydroxy-2-phenylacetic acid

Introduction

CAS No. :	90-64-2	MDL No. :	MFCD00064250
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	(C6H5)CH(OH)CO2H	InChI Key :	IWYDHOAUDWTVEP-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	1292
Synonyms :	DL-Mandelic acid;(±)-Mandelic acid;DL-Amygdalic Acid	Chemical Name :	2-Hydroxy-2-phenylacetic acid

Physicochemical Properties

Num. heavy atoms :	11
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 :	39.15
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	5.45 mg/ml ; 0.0358 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.02 mg/ml ; 0.0396 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	9.02 mg/ml ; 0.0593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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