2,3-Dihydroxyterephthalaldehyde

Introduction

CAS No. :	148063-59-6	MDL No. :	MFCD24394548
Formula :	C8H6O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDXRJTTYBZXJNE-UHFFFAOYSA-N
M.W :	166.13	Pubchem ID :	15527723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.26
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.14 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.654 mg/ml ; 0.00394 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	12.1 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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