(3-Cyano-2,4-difluorophenyl)boronic acid

Introduction

CAS No. :	871940-31-7	MDL No. :	MFCD12026699
Formula :	C7H4BF2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQEKFJVJHSVFTM-UHFFFAOYSA-N
M.W :	182.92	Pubchem ID :	44558118
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.9
TPSA :	64.25 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 :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.47 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.83 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.13 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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