4-(Benzyloxy)-3-hydroxybenzoic acid

Introduction

CAS No. :	38853-28-0	MDL No. :	MFCD20921505
Formula :	C14H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANRLTZBTFFXIPU-UHFFFAOYSA-N
M.W :	244.24	Pubchem ID :	53652589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.4
TPSA :	66.76 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.155 mg/ml ; 0.000636 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.06 mg/ml ; 0.000246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0333 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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