1583-59-1 2,2-Difluorobenzo[d][1,3]dioxole

Introduction

CAS No. :	1583-59-1	MDL No. :	MFCD00236217
Formula :	C7H4F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DGCOGZQDAXUUBY-UHFFFAOYSA-N
M.W :	158.10	Pubchem ID :	74103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.65
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.251 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.463 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.327 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P272-P280-P303+P361+P353-P333+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H315-H317	Packing Group:	Ⅱ
GHS Pictogram:

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