4-[1,2,4]Triazol-1-yl-benzoic acid

Introduction

CAS No. :	162848-16-0	MDL No. :	MFCD02682060
Formula :	C9H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FOMQQGKCPYKKHQ-UHFFFAOYSA-N
M.W :	189.17	Pubchem ID :	736531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.32
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.16 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.15 mg/ml ; 0.00611 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.22 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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

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