(2,2-Difluorobenzo[d][1,3]dioxol-4-yl)boronic acid

Introduction

CAS No. :	126120-87-4	MDL No. :	MFCD08062343
Formula :	C7H5BF2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCIIKWAIWSFGLA-UHFFFAOYSA-N
M.W :	201.92	Pubchem ID :	16427145
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 :	2.0
Molar Refractivity :	42.47
TPSA :	58.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.19 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.13 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	5.14 mg/ml ; 0.0255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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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