3,4,5,6-Tetrachlorophthalic acid

Introduction

CAS No. :	632-58-6	MDL No. :	MFCD00053309
Formula :	C8H2Cl4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZHHYIOUKQNLQM-UHFFFAOYSA-N
M.W :	303.91	Pubchem ID :	12442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	60.4
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.026 mg/ml ; 0.0000854 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00554 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0769 mg/ml ; 0.000253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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