Ethyl 2-(2H-tetrazol-5-yl)acetate

Introduction

CAS No. :	13616-37-0	MDL No. :	MFCD00274213
Formula :	C5H8N4O2	Boiling Point :	-
Linear Structure Formula :	HN4CCH2C(O)OC2H5	InChI Key :	NAOHMNNTUFFTBF-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	543616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.85
TPSA :	80.76 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-0.28
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	33.7 mg/ml ; 0.216 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	19.9 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	6.78 mg/ml ; 0.0435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine