118753-66-5 tert-Butyl 4-aminopiperazine-1-carboxylate

Introduction

CAS No. :	118753-66-5	MDL No. :	MFCD08274502
Formula :	C9H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMZFIRHRGPLKEV-UHFFFAOYSA-N
M.W :	201.27	Pubchem ID :	22029174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.3
TPSA :	58.8 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	-0.75
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	20.0 mg/ml ; 0.0993 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	21.4 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	125.0 mg/ml ; 0.619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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