2-Hydroxy-2-(4-methoxyphenyl)acetic acid

Introduction

CAS No. :	10502-44-0	MDL No. :	MFCD00004233
Formula :	C9H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ITECRQOOEQWFPE-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	112056
Synonyms :		Chemical Name :	2-Hydroxy-2-(4-methoxyphenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.64
TPSA :	66.76 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.78
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) :	-1.51
Solubility :	5.63 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.5 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	7.74 mg/ml ; 0.0425 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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

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