4-(4-Methyl-1-piperazinyl)phenylboronic Acid

Introduction

CAS No. :	229009-40-9	MDL No. :	MFCD11223486
Formula :	C11H17BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LSKYURVDOIDSCG-UHFFFAOYSA-N
M.W :	220.08	Pubchem ID :	53316427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.53
TPSA :	46.94 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	-1.64
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.26 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	10.4 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.54 mg/ml ; 0.0343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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