5-Bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine

Introduction

CAS No. :	380380-64-3	MDL No. :	MFCD06796604
Formula :	C7H6BrN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JANKGNBDRWYWSN-UHFFFAOYSA-N
M.W :	240.06	Pubchem ID :	23438653
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.01
TPSA :	56.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.384 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.41 mg/ml ; 0.00586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.211 mg/ml ; 0.000879 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:

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