214210-21-6|3-Cyano-4-fluorobenzeneboronic acid

Introduction

CAS No. :	214210-21-6	MDL No. :	MFCD03095130
Formula :	C7H5BFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLKIYJDSLMKNLC-UHFFFAOYSA-N
M.W :	164.93	Pubchem ID :	2757964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.94
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.38 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.39 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.74 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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