2-(4-Iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	73852-88-7	MDL No. :	MFCD09953499
Formula :	C12H16BIO2	Boiling Point :	No data available
Linear Structure Formula :	BO2(C(CH3)2)2(C6H4I)	InChI Key :	ACCWXFPZHMACEN-UHFFFAOYSA-N
M.W :	329.97	Pubchem ID :	11461654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.63
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0151 mg/ml ; 0.0000457 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.63
Solubility :	0.0768 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00398 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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

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