1-N-Boc-Pyrrolidin-2-ylboronic acid

Introduction

CAS No. :	149682-75-7	MDL No. :	MFCD02183523
Formula :	C9H18BNO4	Boiling Point :	-
Linear Structure Formula :	(C4H7)B(OH)2NCOOC(CH3)3	InChI Key :	UIIUYLRUCQCTST-UHFFFAOYSA-N
M.W :	215.05	Pubchem ID :	2762525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.92
TPSA :	70.0 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-1.76
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	11.1 mg/ml ; 0.0516 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.88 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.11
Solubility :	275.0 mg/ml ; 1.28 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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