Ethyl methyl carbonate

Introduction

CAS No. :	623-53-0	MDL No. :	MFCD00191398
Formula :	C4H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBTWLSYIZRCDFO-UHFFFAOYSA-N
M.W :	104.10	Pubchem ID :	522046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.1
TPSA :	35.53 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) :	1.9
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	14.8 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	6.26 mg/ml ; 0.0601 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	39.9 mg/ml ; 0.383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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