4-Hydroxyphenethyl 4-methoxybenzoate

Introduction

CAS No. :	87932-34-1	MDL No. :	MFCD28964243
Formula :	C16H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSMAYKYXHOGICG-UHFFFAOYSA-N
M.W :	272.30	Pubchem ID :	14704104
Synonyms :	p-Hydroxyphenethyl anisate	Chemical Name :	4-Hydroxyphenethyl 4-methoxybenzoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.53
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0373 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.00883 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00294 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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