4-(1H-Tetrazol-5-yl)benzoic acid

Introduction

CAS No. :	34114-12-0	MDL No. :	MFCD06345720
Formula :	C8H6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEKBULKUEADYRB-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	323168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.57
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.21 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	1.08 mg/ml ; 0.00567 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.785 mg/ml ; 0.00413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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:

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