2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-3-methoxybenzonitrile

Introduction

CAS No. :	883898-97-3	MDL No. :	MFCD08669557
Formula :	C13H16BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQEYALGDGSYUCE-UHFFFAOYSA-N
M.W :	245.08	Pubchem ID :	11543279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.98
TPSA :	51.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.204 mg/ml ; 0.00083 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.129 mg/ml ; 0.000527 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0454 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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

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