2,2-Difluoro-5-nitrobenzo[d][1,3]dioxole

Introduction

CAS No. :	1645-96-1	MDL No. :	MFCD02250294
Formula :	C7H3F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCLXTFDBDIYVPZ-UHFFFAOYSA-N
M.W :	203.10	Pubchem ID :	21236553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.47
TPSA :	64.28 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.309 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0975 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.67 mg/ml ; 0.00824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P302+P352	UN#:	2810
Hazard Statements:	H302+H312-H331	Packing Group:	Ⅲ
GHS Pictogram:

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