3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Introduction

CAS No. :	945391-06-0	MDL No. :	MFCD18072641
Formula :	C13H15BClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AGVDMZNQFRCYMD-UHFFFAOYSA-N
M.W :	263.53	Pubchem ID :	52988025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.64
TPSA :	42.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0523 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0407 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00525 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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