(S)-4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane

Introduction

CAS No. :	60456-22-6	MDL No. :	MFCD00273365
Formula :	C6H11ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNPOTXLWPZOESZ-RXMQYKEDSA-N
M.W :	150.60	Pubchem ID :	6930483
Synonyms :		Chemical Name :	(S)-4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane

Physicochemical Properties

Num. heavy atoms :	9
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 :	35.85
TPSA :	18.46 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.16 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	13.1 mg/ml ; 0.0872 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.83 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	1992
Hazard Statements:	H225-H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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