1H-Tetrazole-5-acetic acid

Introduction

CAS No. :	21743-75-9	MDL No. :	MFCD03094010
Formula :	C3H4N4O2	Boiling Point :	-
Linear Structure Formula :	(CHN4)CH2C(O)OH	InChI Key :	JUNAPQMUUHSYOV-UHFFFAOYSA-N
M.W :	128.09	Pubchem ID :	89031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.72
TPSA :	91.76 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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.53
Log Po/w (XLOGP3) :	-0.95
Log Po/w (WLOGP) :	-1.17
Log Po/w (MLOGP) :	-1.14
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	-0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	62.1 mg/ml ; 0.484 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	41.2 mg/ml ; 0.322 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	75.6 mg/ml ; 0.59 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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