4-((Benzyloxy)carbonyl)-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid

Introduction

CAS No. :	149057-19-2	MDL No. :	MFCD02683055
Formula :	C18H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SREPAMKILVVDSP-UHFFFAOYSA-N
M.W :	364.39	Pubchem ID :	2756778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.95
TPSA :	96.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.413 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.101 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.98 mg/ml ; 0.00542 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

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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