(S)-tert-Butyl 3-(cyanomethyl)piperazine-1-carboxylate

Introduction

CAS No. :	1589082-06-3	MDL No. :	MFCD31978023
Formula :	C11H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQMGXPIFQIFJEX-VIFPVBQESA-N
M.W :	225.29	Pubchem ID :	86716636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.87
TPSA :	65.36 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	17.7 mg/ml ; 0.0785 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	16.3 mg/ml ; 0.0722 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	6.42 mg/ml ; 0.0285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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