5-Hydroxyisophthalic acid

Introduction

CAS No. :	618-83-7	MDL No. :	MFCD00002515
Formula :	C8H6O5	Boiling Point :	-
Linear Structure Formula :	(HO)C6H3(COOH)2	InChI Key :	QNVNLUSHGRBCLO-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	69257
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.13 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	0.891 mg/ml ; 0.00489 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 :	1.27

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:

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