1-Boc-4-(4-Bromobenzoyl)piperidine

Introduction

CAS No. :	439811-37-7	MDL No. :	MFCD04114991
Formula :	C17H22BrNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJXZBFPDZDHCJT-UHFFFAOYSA-N
M.W :	368.27	Pubchem ID :	22890526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.01
TPSA :	46.61 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.019 mg/ml ; 0.0000515 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0182 mg/ml ; 0.0000493 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.0106 mg/ml ; 0.0000289 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine