2-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)acetic acid

Introduction

CAS No. :	684249-99-8	MDL No. :	MFCD05864548
Formula :	C6H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HUUAJCXSNXEPAE-UHFFFAOYSA-N
M.W :	155.16	Pubchem ID :	6484265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.79
TPSA :	68.01 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	7.4 mg/ml ; 0.0477 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.93 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	41.2 mg/ml ; 0.265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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