N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-am

Introduction

CAS No. :	1257704-57-6	MDL No. :	MFCD22683932
Formula :	C24H26N6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFZKSQIFOZZIAQ-UHFFFAOYSA-N
M.W :	462.57	Pubchem ID :	57336812
Synonyms :		Chemical Name :	N-(3-(4-Methylpiperazin-1-yl)phenyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.32
TPSA :	91.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	3.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.0
Solubility :	0.00459 mg/ml ; 0.00000992 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00446 mg/ml ; 0.00000964 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.14
Solubility :	0.0000333 mg/ml ; 0.0000000719 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

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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