(S)-2-(Piperazin-2-yl)acetonitrile dihydrochloride

Introduction

CAS No. :	2158301-19-8	MDL No. :	MFCD32173174
Formula :	C6H13Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHCNTTLRKUTDRD-ILKKLZGPSA-N
M.W :	198.09	Pubchem ID :	138958339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.95
TPSA :	47.85 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 :	Yes
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.54 mg/ml ; 0.0482 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	16.7 mg/ml ; 0.0842 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	9.7 mg/ml ; 0.049 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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