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

Introduction

CAS No. :	70557-99-2	MDL No. :	MFCD12405515
Formula :	C7H14BIO2	Boiling Point :	-
Linear Structure Formula :	ICH2BO2C2(CH3)4	InChI Key :	UBNNPAYFVZFWPE-UHFFFAOYSA-N
M.W :	267.90	Pubchem ID :	10901594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.67
TPSA :	18.46 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.325 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.12 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.392 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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