4-Methoxyphenylacetic acid

Introduction

CAS No. :	104-01-8	MDL No. :	MFCD00004345
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRPFNQUDKRYCNX-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	7690
Synonyms :	4-Methoxyphenylacetic acid	Chemical Name :	4-Methoxyphenylacetic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.48
TPSA :	46.53 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.92 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.65 mg/ml ; 0.00996 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.842 mg/ml ; 0.00507 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P330-P337+P313-P403-P501	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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