Bis(2,4,6-trichlorophenyl) oxalate

Introduction

CAS No. :	1165-91-9	MDL No. :	MFCD00043061
Formula :	C14H4Cl6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEVPIWPYWJZSPR-UHFFFAOYSA-N
M.W :	448.90	Pubchem ID :	160567
Synonyms :	Bis(2,4,6-trichlorophenyl) oxalate	Chemical Name :	Bis(2,4,6-trichlorophenyl) oxalate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.21
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	7.28
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	5.74
Log Po/w (SILICOS-IT) :	6.24
Consensus Log Po/w :	5.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.25
Solubility :	0.0000253 mg/ml ; 0.0000000563 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.21
Solubility :	0.00000277 mg/ml ; 0.0000000062 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.00000613 mg/ml ; 0.0000000136 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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