N-Boc-2-Pyrroleboronic acid

Introduction

CAS No. :	135884-31-0	MDL No. :	MFCD01318939
Formula :	C9H14BNO4	Boiling Point :	-
Linear Structure Formula :	((CH3)3COCO)NC4H3B(OH)2	InChI Key :	ZWGMJLNXIVRFRJ-UHFFFAOYSA-N
M.W :	211.02	Pubchem ID :	2734321
Synonyms :		Chemical Name :	N-Boc-2-Pyrroleboronic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.46
TPSA :	71.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-1.62
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.42 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.32 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	55.5 mg/ml ; 0.263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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