4,4'-Oxybis(benzoic acid)

Introduction

CAS No. :	2215-89-6	MDL No. :	MFCD00013988
Formula :	C14H10O5	Boiling Point :	-
Linear Structure Formula :	O((C6H4)(COOH))2	InChI Key :	WVDRSXGPQWNUBN-UHFFFAOYSA-N
M.W :	258.23	Pubchem ID :	75183
Synonyms :		Chemical Name :	4,4'-Oxybis(benzoic acid)

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.88
TPSA :	83.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0399 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-4.88
Solubility :	0.00339 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.101 mg/ml ; 0.000393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.55

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine