3-Phenoxybenzoic acid

Introduction

CAS No. :	3739-38-6	MDL No. :	MFCD00002498
Formula :	C13H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXTDJHZGHOFSQG-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	19539
Synonyms :	3-PBA

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.92
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.022 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00556 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0198 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.74

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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