2-(4-Chlorobutyl)-1,3-dioxolane

Introduction

CAS No. :	118336-86-0	MDL No. :	MFCD00043136
Formula :	C7H13ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFTDGDAKGDUYGO-UHFFFAOYSA-N
M.W :	164.63	Pubchem ID :	5163683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.61
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.53 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.9 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.07 mg/ml ; 0.0065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H227-H301	Packing Group:	Ⅲ
GHS Pictogram:

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