Ethyl [1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

Introduction

CAS No. :	1335055-70-3	MDL No. :	MFCD18338245
Formula :	C8H8N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPHCDPNSHIPHRR-UHFFFAOYSA-N
M.W :	192.18	Pubchem ID :	63355847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.87
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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.97 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.43 mg/ml ; 0.00743 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.88 mg/ml ; 0.015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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