1048970-17-7|tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate

Introduction

CAS No. :	1048970-17-7	MDL No. :	MFCD09997792
Formula :	C16H30BNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBLQMWKHENBVJE-UHFFFAOYSA-N
M.W :	311.22	Pubchem ID :	43811073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.38
TPSA :	48.0 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.149 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0882 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.433 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

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

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