Tetrazolo[1,5-a]pyridine-6-carboxylic acid

Introduction

CAS No. :	7477-13-6	MDL No. :	MFCD09971234
Formula :	C6H4N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WIUSYICWELGOHK-UHFFFAOYSA-N
M.W :	164.12	Pubchem ID :	346463
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.74
TPSA :	80.38 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.46 mg/ml ; 0.0576 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	14.2 mg/ml ; 0.0865 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	32.4 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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