1-(Methylsulfonyl)-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperidine

Introduction

CAS No. :	1428329-80-9	MDL No. :	MFCD29919913
Formula :	C18H28BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTGDCKYWMHHVHA-UHFFFAOYSA-N
M.W :	365.30	Pubchem ID :	90077430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.58
TPSA :	64.22 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0565 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.066 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00647 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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

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