5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

Introduction

CAS No. :	87253-62-1	MDL No. :	MFCD00462463
Formula :	C8H8N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIVBNPDDJKFYDF-UHFFFAOYSA-N
M.W :	192.18	Pubchem ID :	676511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.67
TPSA :	80.38 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.31 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.8 mg/ml ; 0.00938 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.19 mg/ml ; 0.0322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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