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

Introduction

CAS No. :	858003-28-8	MDL No. :	MFCD14630790
Formula :	C11H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAZZTADGKDAIAE-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	54595788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.25
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.331 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.196 mg/ml ; 0.000903 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.424 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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