(3S,8aS)-3-((1H-Indol-3-yl)methyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Introduction

CAS No. :	38136-70-8	MDL No. :	MFCD29917326
Formula :	C16H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYFZBPVMVYTEKZ-KBPBESRZSA-N
M.W :	283.33	Pubchem ID :	181567
Synonyms :	Cyclo(L-Pro-L-Trp);Cyclo-L-tryptophyl-L-proline;cyclo-(L-Trp-L-Pro)	Chemical Name :	(3S,8aS)-3-((1H-Indol-3-yl)methyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.61
TPSA :	65.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.524 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.922 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0133 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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