Tetraethyl orthocarbonate

Introduction

CAS No. :	78-09-1	MDL No. :	MFCD00009221
Formula :	C9H20O4	Boiling Point :	-
Linear Structure Formula :	C(OCH2CH3)4	InChI Key :	CWLNAJYDRSIKJS-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	66213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.75
TPSA :	36.92 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	9.41 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.26 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.67 mg/ml ; 0.00867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	3272
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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