(R)-4-Benzyl 1-Boc-2-methylpiperazine-4-carboxylate

Introduction

CAS No. :	128102-16-9	MDL No. :	MFCD06410782
Formula :	C18H26N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEFLVDKHKWYORF-CQSZACIVSA-N
M.W :	334.41	Pubchem ID :	29920759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.18
TPSA :	59.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.152 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0832 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.168 mg/ml ; 0.000501 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

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:

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