57184-25-5|1-(Cyclopropylmethyl)piperazine

Introduction

CAS No. :	57184-25-5	MDL No. :	MFCD00872053
Formula :	C8H16N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IVLIBVDZIYFXBZ-UHFFFAOYSA-N
M.W :	140.23	Pubchem ID :	965875
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.87
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	22.3 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	81.6 mg/ml ; 0.582 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.21 mg/ml ; 0.0443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P280-P305+P351+P338-P310-P370+P378-P403+P235-P501	UN#:	2735
Hazard Statements:	H227-H303-H318	Packing Group:	Ⅲ
GHS Pictogram:

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