147081-80-9 tert-Butyl piperazin-1-ylcarbamate

Introduction

CAS No. :	147081-80-9	MDL No. :	MFCD11840387
Formula :	C9H19N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MHKPBRDUFKYAGW-UHFFFAOYSA-N
M.W :	201.27	Pubchem ID :	21701658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.3
TPSA :	53.6 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	14.4 mg/ml ; 0.0716 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	12.5 mg/ml ; 0.0622 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	9.33 mg/ml ; 0.0463 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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