1-Benzyl-1H-1,2,4-triazole-3-carboxylic acid

Introduction

CAS No. :	138624-97-2	MDL No. :	MFCD13191550
Formula :	C10H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NECVCOZCCWXGLH-UHFFFAOYSA-N
M.W :	203.20	Pubchem ID :	15707919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.73
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.878 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.651 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.931 mg/ml ; 0.00458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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