3-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

Introduction

CAS No. :	886886-04-0	MDL No. :	MFCD09832899
Formula :	C6H10N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRGHYZWPWNOJEF-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	51606505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.63
TPSA :	42.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-1.06
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	55.2 mg/ml ; 0.399 mol/l
Class :	Very soluble
Log S (Ali) :	0.65
Solubility :	619.0 mg/ml ; 4.48 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	7.3 mg/ml ; 0.0528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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