3,6-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine

Introduction

CAS No. :	30169-25-6	MDL No. :	MFCD00173232
Formula :	C12H14N8	Boiling Point :	No data available
Linear Structure Formula :	N4C2(N2C3H(CH3)2)2	InChI Key :	FPKOARNUITZHCF-UHFFFAOYSA-N
M.W :	270.29	Pubchem ID :	577984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.73
TPSA :	87.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.87 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.58 mg/ml ; 0.00584 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0822 mg/ml ; 0.000304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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