2-(Cyclohexanecarbonyl)-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one

Introduction

CAS No. :	55268-74-1	MDL No. :	MFCD00058531
Formula :	C19H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSVJFNAIGNNGKK-UHFFFAOYSA-N
M.W :	312.41	Pubchem ID :	4891
Synonyms :	Embay 8440;(±)-Praziquantel;Traziquantel;Praziquantel, (S)-Isomer;Praziquantel, (R)-Isomer;Praziquantel, (+-)-Isomer;Pyquiton;Cesol;Droncit;Biltricide	Chemical Name :	2-(Cyclohexanecarbonyl)-2,3,6,7-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.93
TPSA :	40.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.4

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 :	0.0943 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.209 mg/ml ; 0.000669 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0547 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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