Diethyl pyrocarbonate

Introduction

CAS No. :	1609-47-8	MDL No. :	MFCD00009106
Formula :	C6H10O5	Boiling Point :	-
Linear Structure Formula :	C2H5OCOOCOOC2H5	InChI Key :	FFYPMLJYZAEMQB-UHFFFAOYSA-N
M.W :	162.14	Pubchem ID :	3051
Synonyms :		Chemical Name :	Diethyl pyrocarbonate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.39
TPSA :	61.83 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	7.67 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.828 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	43.3 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

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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