1217825-46-1 (R)-tert-Butyl 2-(dimethylcarbamoyl)piperazine-1-carboxylate hydrochloride

Introduction

CAS No. :	1217825-46-1	MDL No. :	MFCD11112292
Formula :	C12H24ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBCLBCRUJZYOOS-SBSPUUFOSA-N
M.W :	293.79	Pubchem ID :	45072790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.98
TPSA :	61.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	4.17 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	5.84 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	22.8 mg/ml ; 0.0776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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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