(S)-2-Phenethylpiperazine dihydrochloride

Introduction

CAS No. :	2055848-89-8	MDL No. :	MFCD27976590
Formula :	C12H20Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNCMVWAICYVFJG-LTCKWSDVSA-N
M.W :	263.21	Pubchem ID :	74889798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.69
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.08 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.134 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.017 mg/ml ; 0.0000644 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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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