1353100-80-7 3-Amino-6-(aminomethyl)-1,2,4-triazin-5(4H)-one acetate

Introduction

CAS No. :	1353100-80-7	MDL No. :	MFCD19703225
Formula :	C6H11N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTKDLWWZLKCGRF-UHFFFAOYSA-N
M.W :	201.18	Pubchem ID :	135743702
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	48.23
TPSA :	147.98 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	-4.1
Log Po/w (WLOGP) :	-1.85
Log Po/w (MLOGP) :	-1.76
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.24
Solubility :	3530.0 mg/ml ; 17.6 mol/l
Class :	Highly soluble
Log S (Ali) :	1.6
Solubility :	7930.0 mg/ml ; 39.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	28.5 mg/ml ; 0.142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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