(4,5-Difluoro-2-methoxyphenyl)boronic acid

Introduction

CAS No. :	870777-32-5	MDL No. :	MFCD08275291
Formula :	C7H7BF2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ISQCHQGYKNHYGP-UHFFFAOYSA-N
M.W :	187.94	Pubchem ID :	16217679
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.68
TPSA :	49.69 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.69 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.38 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.99 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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