4-Amino-1-methyl-4H-1,2,4-triazol-1-ium nitrate

Introduction

CAS No. :	817177-66-5	MDL No. :	MFCD28053750
Formula :	C3H7N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJVRCMNTQOWYAH-UHFFFAOYSA-N
M.W :	161.12	Pubchem ID :	68409197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.49
TPSA :	116.6 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.97
Log Po/w (XLOGP3) :	-1.5
Log Po/w (WLOGP) :	-1.81
Log Po/w (MLOGP) :	-2.05
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	94.8 mg/ml ; 0.588 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	58.1 mg/ml ; 0.36 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.84
Solubility :	1110.0 mg/ml ; 6.87 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	5.1
Precautionary Statements:	P210-P220-P221-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:	3139
Hazard Statements:	H272-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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