(R)-1-Benzyl 4-tert-butyl 2-cyanopiperazine-1,4-dicarboxylate

Introduction

CAS No. :	1374669-63-2	MDL No. :	MFCD22377990
Formula :	C18H23N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INPROUMRGMMTSE-HNNXBMFYSA-N
M.W :	345.39	Pubchem ID :	71741512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.93
TPSA :	82.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.33 mg/ml ; 0.000955 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.117 mg/ml ; 0.000338 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.352 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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