6'-((6-Aminopyrimidin-4-yl)amino)-8'-methyl-1'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'

Introduction

CAS No. :	1849590-01-7	MDL No. :	MFCD30489732
Formula :	C17H20N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKTBYUWLRDZAJK-UHFFFAOYSA-N
M.W :	340.38	Pubchem ID :	118598754
Synonyms :	eFT508	Chemical Name :	6'-((6-Aminopyrimidin-4-yl)amino)-8'-methyl-1'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'(2'H)-dione

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.26
TPSA :	114.93 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.341 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.161 mg/ml ; 0.000474 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00547 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
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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