2-(4-Fluoro-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1288978-82-4	MDL No. :	MFCD16996295
Formula :	C12H15BFNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEMDKWBOUAQJJU-UHFFFAOYSA-N
M.W :	267.06	Pubchem ID :	71744276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.7
TPSA :	64.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.11 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0379 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0587 mg/ml ; 0.00022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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

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