3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine hydrochloride

Introduction

CAS No. :	899431-18-6	MDL No. :	MFCD09971142
Formula :	C13H10Cl3N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBTJFFMIPPMRGR-UHFFFAOYSA-N
M.W :	342.61	Pubchem ID :	11688742
Synonyms :	A-438079 (hydrochloride);A 438079 hydrochloride	Chemical Name :	3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.78
TPSA :	56.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00588 mg/ml ; 0.0000172 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00698 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000384 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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:	H228-H315-H319	Packing Group:	Ⅱ
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