(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4

Introduction

CAS No. :	937174-76-0	MDL No. :	MFCD14105605
Formula :	C21H27N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGPGFQWBCSZGEL-ZDUSSCGKSA-N
M.W :	425.48	Pubchem ID :	16725726
Synonyms :		Chemical Name :	(S)-4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-3-ylmethoxy)-1H-imidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.52
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.98
TPSA :	137.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.948 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.827 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00816 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.57

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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