3,6-Di(pyridin-4-yl)-1,2,4,5-tetrazine

Introduction

CAS No. :	57654-36-1	MDL No. :	MFCD00129054
Formula :	C12H8N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQSMIIJCRWDMDL-UHFFFAOYSA-N
M.W :	236.23	Pubchem ID :	4980025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.08
TPSA :	77.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.92 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	26.1 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00148 mg/ml ; 0.00000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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