(6-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-5-methylpyridin-3-yl)boronic acid

Introduction

CAS No. :	1379476-75-1	MDL No. :	MFCD23701644
Formula :	C15H24BN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHPCJQQHZGRNDJ-UHFFFAOYSA-N
M.W :	321.18	Pubchem ID :	71463922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.23
TPSA :	86.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	1.07 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.725 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	3.5 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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