(3-(Difluoromethyl)phenyl)boronic acid

Introduction

CAS No. :	854690-87-2	MDL No. :	MFCD09864670
Formula :	C7H7BF2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYJVGNXKXAYCTH-UHFFFAOYSA-N
M.W :	171.94	Pubchem ID :	44717244
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.34
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.51 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	2.14 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.21 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8,4.1
Precautionary Statements:	P210-P240-P241-P260-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P405-P501	UN#:	2921
Hazard Statements:	H228-H302-H314-H412	Packing Group:	Ⅱ
GHS Pictogram:

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