2-Chloromethyl-1,3-dioxolane

Introduction

CAS No. :	2568-30-1	MDL No. :	MFCD00043402
Formula :	C4H7ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKZOMJGRWIOEDP-UHFFFAOYSA-N
M.W :	122.55	Pubchem ID :	75727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.19
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	-3.46
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	0.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.65
Solubility :	5420.0 mg/ml ; 44.3 mol/l
Class :	Highly soluble
Log S (Ali) :	3.65
Solubility :	549000.0 mg/ml ; 4480.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	14.2 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H302+H312+H332-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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