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

Introduction

CAS No. :	747413-21-4	MDL No. :	MFCD06795650
Formula :	C17H27BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDFJBDMCBVSCFI-UHFFFAOYSA-N
M.W :	302.21	Pubchem ID :	17998905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.18
TPSA :	24.94 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0808 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.287 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0212 mg/ml ; 0.0000701 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.19

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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