3-(1H-Tetrazol-1-yl)benzoic acid

Introduction

CAS No. :	204196-80-5	MDL No. :	MFCD00574247
Formula :	C8H6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNTMKIYQHROFCP-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	750220
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 :	1.0
Molar Refractivity :	46.11
TPSA :	80.9 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.63 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.43 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.26 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P270-P240-P210-P241-P264-P280-P370+P378-P301+P312+P330	UN#:	1325
Hazard Statements:	H302-H228	Packing Group:	Ⅲ
GHS Pictogram:

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