Pyrrolidin-1-yl(1H-1,2,3-triazol-1-yl)methanone

Introduction

CAS No. :	1312782-34-5	MDL No. :	MFCD28386498
Formula :	C7H10N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFXGAMVQLDJRBQ-UHFFFAOYSA-N
M.W :	166.18	Pubchem ID :	46829239
Synonyms :		Chemical Name :	Pyrrolidin-1-yl(1H-1,2,3-triazol-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.8
TPSA :	51.02 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	13.5 mg/ml ; 0.0811 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	33.5 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	62.6 mg/ml ; 0.377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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