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

Introduction

CAS No. :	113942-30-6	MDL No. :	MFCD12032160
Formula :	C6H5N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVTMIOYTNALQAW-UHFFFAOYSA-N
M.W :	195.14	Pubchem ID :	11830328
Synonyms :	Temozolomide 8-Carboxylic Acid;TMZA	Chemical Name :	3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.26
TPSA :	102.38 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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-1.48
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	-1.55
Consensus Log Po/w :	-0.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	12.3 mg/ml ; 0.0629 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	10.3 mg/ml ; 0.053 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.18
Solubility :	299.0 mg/ml ; 1.53 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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