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

Introduction

CAS No. :	38634-05-8	MDL No. :	MFCD03017904
Formula :	C12H10N6	Boiling Point :	-
Linear Structure Formula :	(C5H4N)2(NH2)C2N3	InChI Key :	HBXLKHXFCBAVDO-UHFFFAOYSA-N
M.W :	238.25	Pubchem ID :	570409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.63
TPSA :	82.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.85 mg/ml ; 0.00775 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	5.24 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0252 mg/ml ; 0.000106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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