914610-39-2 1-Methyl-4-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)sulfonyl)piperazine

Introduction

CAS No. :	914610-39-2	MDL No. :	MFCD09746210
Formula :	C17H27BN2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZMSTBRAQGYDJI-UHFFFAOYSA-N
M.W :	366.28	Pubchem ID :	23154502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.75
TPSA :	67.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.197 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.452 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0334 mg/ml ; 0.0000912 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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

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