(S)-1-(1-(Imidazo[1,2-a]pyridin-6-yl)ethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]py

Introduction

CAS No. :	1313725-88-0	MDL No. :	MFCD28359096
Formula :	C17H15N9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYDNMOZJKOGZLS-NSHDSACASA-N
M.W :	345.36	Pubchem ID :	68289010
Synonyms :	Volitinib;HMPL-504;HMPL0-504;AZD-6094	Chemical Name :	(S)-1-(1-(Imidazo[1,2-a]pyridin-6-yl)ethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.91
TPSA :	91.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.154 mg/ml ; 0.000445 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.362 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.0112 mg/ml ; 0.0000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.57

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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