936074-66-7 3-Phenyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Introduction

CAS No. :	936074-66-7	MDL No. :	MFCD07376851
Formula :	C13H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSZVQTSHDZGTBX-UHFFFAOYSA-N
M.W :	239.23	Pubchem ID :	16767454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.38
TPSA :	67.49 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.121 mg/ml ; 0.000507 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0915 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0586 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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