2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	1083168-94-8	MDL No. :	MFCD12923397
Formula :	C12H17BN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWXOPFXUTOQOSM-UHFFFAOYSA-N
M.W :	280.08	Pubchem ID :	57416495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.03
TPSA :	86.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.403 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.109 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.208 mg/ml ; 0.000741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

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

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