3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

Introduction

CAS No. :	85622-93-1	MDL No. :	MFCD00866492
Formula :	C6H6N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPEGJWRSRHCHSN-UHFFFAOYSA-N
M.W :	194.15	Pubchem ID :	5394
Synonyms :	NSC 362856;CCRG 81045;Temodar. Foreign brand name: Temodal;TMZ. US brand names: Methazolastone;RP46161;SCH-52365;Temodal;Methazolastone;MB 39831;TMZ	Chemical Name :	3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.4
TPSA :	108.17 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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-1.06
Log Po/w (WLOGP) :	-2.08
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	-1.78
Consensus Log Po/w :	-0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	31.8 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	36.8 mg/ml ; 0.189 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	181.0 mg/ml ; 0.931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P308+P313-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	3077
Hazard Statements:	H302-H315-H319-H335-H340-H350-H401-H411	Packing Group:	Ⅲ
GHS Pictogram:

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