(6S)-N-Benzyl-6-(4-hydroxybenzyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyr

Introduction

CAS No. :	868774-16-7	MDL No. :	MFCD12032107
Formula :	C33H32N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQWTUOLCGKIECB-UFXYQILXSA-N
M.W :	548.63	Pubchem ID :	11295786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	167.98
TPSA :	93.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.00111 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000947 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.78
Solubility :	0.000000921 mg/ml ; 0.0000000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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