1-N-Boc-4-(4-Bromophenyl)piperidine

Introduction

CAS No. :	769944-78-7	MDL No. :	MFCD09878774
Formula :	C16H22BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEOHLUHRQWYQRT-UHFFFAOYSA-N
M.W :	340.26	Pubchem ID :	27281782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.78
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.012 mg/ml ; 0.0000353 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0147 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00835 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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