1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine

Introduction

CAS No. :	918524-63-7	MDL No. :	MFCD07437995
Formula :	C16H26BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVQXFNGVIIPCSX-UHFFFAOYSA-N
M.W :	303.21	Pubchem ID :	2769618
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.69
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.97
TPSA :	37.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.231 mg/ml ; 0.00076 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.884 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0502 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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

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