5-(4-Methylpiperazin-1-yl)-1H-1,2,4-triazol-3-amine

Introduction

CAS No. :	89292-91-1	MDL No. :	MFCD09835389
Formula :	C7H14N6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGKMRAGLDFHRGA-UHFFFAOYSA-N
M.W :	182.23	Pubchem ID :	13267631
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.05
TPSA :	74.07 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-1.61
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	13.5 mg/ml ; 0.0738 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	17.7 mg/ml ; 0.097 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	38.7 mg/ml ; 0.212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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