Ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

Introduction

CAS No. :	114040-29-8	MDL No. :	MFCD03659569
Formula :	C10H12N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XAUUKECCWYKGRX-UHFFFAOYSA-N
M.W :	220.23	Pubchem ID :	1401060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.8
TPSA :	69.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.01 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.676 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.548 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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