(S)-1-N-Boc-4-N-Fmoc-piperazine2-carboxylic acid

Introduction

CAS No. :	1034574-30-5	MDL No. :	MFCD02179101
Formula :	C25H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVHNNCSUTNWKFC-NRFANRHFSA-N
M.W :	452.50	Pubchem ID :	7128293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.24
TPSA :	96.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.0111 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00261 mg/ml ; 0.00000578 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.0081 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.44

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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