3-(4-Hydroxyphenyl)propionic acid

Introduction

CAS No. :	501-97-3	MDL No. :	MFCD00002778
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMHMNPHRMNGLLB-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	10394
Synonyms :	Desaminotyrosine;3-(4-Hydroxyphenyl)propionic acid;NSC 40949;3-(4-Hydroxyphenyl)propanoic acid;Phloretate;Hydro-p-coumaric acid;Phloretic acid	Chemical Name :	3-(4-Hydroxyphenyl)propionic 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 :	2.0
Molar Refractivity :	44.82
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.8 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.81 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.67 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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