5,5-Dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaborinane

Introduction

CAS No. :	502622-85-7	MDL No. :	MFCD03701688
Formula :	C11H14BNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RRGGUJKPJNSZFX-UHFFFAOYSA-N
M.W :	235.04	Pubchem ID :	3732719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.6
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.178 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0477 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.296 mg/ml ; 0.00126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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