3-Hydroxy-2-phenylpropanoic acid

Introduction

CAS No. :	552-63-6	MDL No. :	MFCD00004255
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JACRWUWPXAESPB-UHFFFAOYSA-N
M.W :	166.17	Pubchem ID :	10726
Synonyms :	DL-Tropic acid	Chemical Name :	3-Hydroxy-2-phenylpropanoic 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 :	43.96
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.93 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.59 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.8 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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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