5-(4-Cyclopropyl-1H-imidazol-1-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-

Introduction

CAS No. :	1448428-04-3	MDL No. :	MFCD29920355
Formula :	C24H24FN7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIDDLAAKOYYGJG-UHFFFAOYSA-N
M.W :	445.49	Pubchem ID :	71245288
Synonyms :	GS-4997;GS-4977	Chemical Name :	5-(4-Cyclopropyl-1H-imidazol-1-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.86
TPSA :	90.52 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.02 mg/ml ; 0.000045 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0237 mg/ml ; 0.0000531 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000282 mg/ml ; 0.0000000634 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

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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