Bis(2,4,6-trichlorophenyl) malonate

Introduction

CAS No. :	15781-70-1	MDL No. :	MFCD00858973
Formula :	C15H6Cl6O4	Boiling Point :	No data available
Linear Structure Formula :	(Cl3C6H2OCO)2CH2	InChI Key :	WYPCGKBOSFOHGU-UHFFFAOYSA-N
M.W :	462.92	Pubchem ID :	2783450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.02
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) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	7.02
Log Po/w (WLOGP) :	6.51
Log Po/w (MLOGP) :	5.96
Log Po/w (SILICOS-IT) :	6.62
Consensus Log Po/w :	5.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.09
Solubility :	0.0000375 mg/ml ; 0.0000000809 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.94
Solubility :	0.00000531 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000257 mg/ml ; 0.0000000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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