4,4,5,5-Tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	190788-59-1	MDL No. :	MFCD02179447
Formula :	C12H16BNO4	Boiling Point :	No data available
Linear Structure Formula :	(O2N)C6H4B(OC(CH3)2)2	InChI Key :	VLJYUDGCEKORNG-UHFFFAOYSA-N
M.W :	249.07	Pubchem ID :	3699568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.74
TPSA :	64.28 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.148 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0449 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.103 mg/ml ; 0.000415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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

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