tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride

Introduction

CAS No. :	2061980-49-0	MDL No. :	MFCD30609577
Formula :	C17H12	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZRALZLWTQGVNT-UHFFFAOYSA-N
M.W :	314.25	Pubchem ID :	127264659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.55
TPSA :	44.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.563 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.982 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	19.0 mg/ml ; 0.0604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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