3,6-Dichloro-1,2,4,5-tetrazine

Introduction

CAS No. :	106131-61-7	MDL No. :	MFCD22042702
Formula :	C2Cl2N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXXFMIAFWKZHDY-UHFFFAOYSA-N
M.W :	150.95	Pubchem ID :	13673377
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.64
TPSA :	51.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.27 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	9.88 mg/ml ; 0.0655 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.14 mg/ml ; 0.00755 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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