Methyl 3-(4-hydroxyphenyl)propionate

Introduction

CAS No. :	5597-50-2	MDL No. :	MFCD00071577
Formula :	C10H12O3	Boiling Point :	No data available
Linear Structure Formula :	C6H5OCH2CH2COOCH3	InChI Key :	XRAMJHXWXCMGJM-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	79706
Synonyms :		Chemical Name :	Methyl 3-(4-hydroxyphenyl)propionate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.14
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.969 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.494 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.354 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

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

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