3,6-Dichlorotrimellitic Acid

Introduction

CAS No. :	137071-78-4	MDL No. :	MFCD16294491
Formula :	C9H4Cl2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFLALXNBVTWGKP-UHFFFAOYSA-N
M.W :	279.03	Pubchem ID :	15923461
Synonyms :		Chemical Name :	3,6-Dichlorotrimellitic Acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.34
TPSA :	111.9 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.505 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0523 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	4.97 mg/ml ; 0.0178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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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