(S)-6-(3-Methylpiperazin-1-yl)nicotinonitrile

Introduction

CAS No. :	1057682-03-7	MDL No. :	MFCD17488803
Formula :	C11H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	USAKGOYBWIQOPV-VIFPVBQESA-N
M.W :	202.26	Pubchem ID :	44186249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.12
TPSA :	51.95 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.01 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	6.82 mg/ml ; 0.0337 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.343 mg/ml ; 0.0017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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