1-Cyclopropylpiperazine dihydrochloride

Introduction

CAS No. :	139256-79-4	MDL No. :	MFCD00040810
Formula :	C7H16Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDJNSFSTSJWJFA-UHFFFAOYSA-N
M.W :	199.12	Pubchem ID :	21220812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.99
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.52 mg/ml ; 0.00763 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	3.99 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	23.1 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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