4-Amino-2,2-difluoro-1,3-benzodioxole

Introduction

CAS No. :	106876-54-4	MDL No. :	MFCD00792416
Formula :	C7H5F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXIKYXZKSIARLN-UHFFFAOYSA-N
M.W :	173.12	Pubchem ID :	2736891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.05
TPSA :	44.48 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.643 mg/ml ; 0.00372 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.732 mg/ml ; 0.00423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.802 mg/ml ; 0.00463 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2810
Hazard Statements:	H301-H311-H315-H319-H332	Packing Group:	Ⅲ
GHS Pictogram:

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