2-Hydroxyterephthalic acid

Introduction

CAS No. :	636-94-2	MDL No. :	MFCD09835368
Formula :	C8H6O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDOWNLMZVKJRSC-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	97257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.38
TPSA :	94.83 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.15 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.109 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	49.0 mg/ml ; 0.269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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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