1217813-68-7 (R)-1-Benzyl 4-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate

Introduction

CAS No. :	1217813-68-7	MDL No. :	MFCD09261339
Formula :	C18H26N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UINOMZOGOKYFHD-OAHLLOKOSA-N
M.W :	350.41	Pubchem ID :	27281763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.34
TPSA :	79.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.686 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.403 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.649 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.49

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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