2-Cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimet

Introduction

CAS No. :	2226521-65-7	MDL No. :	MFCD31630713
Formula :	C24H24N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJMZWYLOARVASY-NTCAYCPXSA-N
M.W :	428.49	Pubchem ID :	122197584
Synonyms :		Chemical Name :	2-Cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.43
TPSA :	103.74 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0122 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.0043 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000541 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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