2,2'-(1,4-Phenylene)diacetic acid

Introduction

CAS No. :	7325-46-4	MDL No. :	MFCD00004354
Formula :	C10H10O4	Boiling Point :	No data available
Linear Structure Formula :	(C6H4)(CH2COOH)2	InChI Key :	SLWIPPZWFZGHEU-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	81760
Synonyms :		Chemical Name :	2,2'-(1,4-Phenylene)diacetic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.53
TPSA :	74.6 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.86 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.49 mg/ml ; 0.00769 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.14 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

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

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