2-(3-Chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1192025-01-6	MDL No. :	MFCD12405368
Formula :	C12H15BClFO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTHMFEYDRUMMGR-UHFFFAOYSA-N
M.W :	256.51	Pubchem ID :	56973159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.89
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0309 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0493 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00326 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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