tert-Butyl 4-(3-amino-6-((1S,3S,4S)-4-((tert-butyldimethylsilyl)oxy)-3-fluorocyclohexyl)pyrazin-2-yl

Introduction

CAS No. :	1715032-87-3	MDL No. :	MFCD30609554
Formula :	C27H39F2N3O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNRFXJPLJBKLSF-BUKVSMQUSA-N
M.W :	519.70	Pubchem ID :	123676826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.59
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	142.3
TPSA :	87.33 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.85
Log Po/w (XLOGP3) :	6.08
Log Po/w (WLOGP) :	7.66
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	5.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.61
Solubility :	0.000127 mg/ml ; 0.000000245 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.69
Solubility :	0.0000105 mg/ml ; 0.0000000202 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.00000698 mg/ml ; 0.0000000134 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.57

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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