2-(4-Methoxyphenethyl)benzoic acid

Introduction

CAS No. :	14525-71-4	MDL No. :	MFCD06800941
Formula :	C16H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQUQPOIETBSISQ-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	26188700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.15
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.165 mg/ml ; 0.000643 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.16 mg/ml ; 0.000623 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00151 mg/ml ; 0.0000059 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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