2-[(Boc-amino)methyl]phenylboronic Acid Pinacol Ester

Introduction

CAS No. :	905300-76-7	MDL No. :	MFCD07371552
Formula :	C18H28BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUTPCHZGPJIFEN-UHFFFAOYSA-N
M.W :	333.23	Pubchem ID :	56776828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.43
TPSA :	56.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0478 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0174 mg/ml ; 0.0000522 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00158 mg/ml ; 0.00000474 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.41

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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