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

Introduction

CAS No. :	214360-47-1	MDL No. :	MFCD04039011
Formula :	C12H14BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHAYLPAKZXKQSE-UHFFFAOYSA-N
M.W :	215.06	Pubchem ID :	4198004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.49
TPSA :	42.25 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.21 mg/ml ; 0.000977 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.165 mg/ml ; 0.000766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0534 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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