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

Introduction

CAS No. :	39602-93-2	MDL No. :	MFCD22495144
Formula :	C3H7IN4	Boiling Point :	-
Linear Structure Formula :	(C2H2N3(NH2)CH3)I	InChI Key :	ACSURZSXGFZGQQ-UHFFFAOYSA-M
M.W :	226.02	Pubchem ID :	60150183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.98
TPSA :	47.72 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.26
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	-4.57
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.51 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (Ali) :	-1.33
Solubility :	10.5 mg/ml ; 0.0466 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.84
Solubility :	1550.0 mg/ml ; 6.87 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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