2-(1H-Tetrazol-5-yl)pyridine

Introduction

CAS No. :	33893-89-9	MDL No. :	MFCD00068114
Formula :	C6H5N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQWXEEDCMLEVHU-UHFFFAOYSA-N
M.W :	147.14	Pubchem ID :	320267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.41
TPSA :	67.35 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.31 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	10.6 mg/ml ; 0.0721 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.358 mg/ml ; 0.00243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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:

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