Chloromethyl ethyl carbonate

Introduction

CAS No. :	35179-98-7	MDL No. :	MFCD00137995
Formula :	C4H7ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTFGZMKXMSDULM-UHFFFAOYSA-N
M.W :	138.55	Pubchem ID :	5325479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.9
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	5.53 mg/ml ; 0.0399 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	1.81 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	11.2 mg/ml ; 0.0805 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P235-P405-P501	UN#:	2924
Hazard Statements:	H314-H226	Packing Group:	Ⅲ
GHS Pictogram:

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