N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acrylamide

Introduction

CAS No. :	874363-18-5	MDL No. :	MFCD22493996
Formula :	C15H20BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKGCJEIDCOQEPG-UHFFFAOYSA-N
M.W :	273.14	Pubchem ID :	74789486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.56
TPSA :	47.56 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.181 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.127 mg/ml ; 0.000467 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00985 mg/ml ; 0.0000361 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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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