Diethyl 4-((4-bromo-2-cyanophenyl)carbamoyl)benzylphosphonate

Introduction

CAS No. :	133208-93-2	MDL No. :	MFCD00897807
Formula :	C19H20BrN2O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPRTURMJVWXURQ-UHFFFAOYSA-N
M.W :	451.25	Pubchem ID :	131601
Synonyms :	NO-1886;Lipoprotein Lipase Activator;OPF 009;LPL Activator	Chemical Name :	Diethyl 4-((4-bromo-2-cyanophenyl)carbamoyl)benzylphosphonate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.1
TPSA :	98.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.0119 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00256 mg/ml ; 0.00000568 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000276 mg/ml ; 0.0000000611 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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