6-Bromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine

Introduction

CAS No. :	887267-84-7	MDL No. :	MFCD04972651
Formula :	C7H4BrF2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKILVLUCVYGVMI-UHFFFAOYSA-N
M.W :	252.01	Pubchem ID :	40427075
Synonyms :		Chemical Name :	6-Bromo-2,2-difluorobenzo[d][1,3]dioxol-5-amine

Physicochemical Properties

Num. heavy atoms :	13
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 :	44.75
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
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) :	2.02
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.119 mg/ml ; 0.000473 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.205 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.16 mg/ml ; 0.000637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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