272778-12-8 (S)-3-((2R,5S)-5-(4-Fluorophenyl)-2-((S)-((4-fluorophenyl)amino)(4-((trimethylsilyl)oxy)

Introduction

CAS No. :	272778-12-8	MDL No. :	MFCD08460200
Formula :	C39H46F2N2O5Si2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXMINDVVBVJXLN-GOFGAPPUSA-N
M.W :	716.96	Pubchem ID :	11411498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	50
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.33
Num. rotatable bonds :	15
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	201.5
TPSA :	77.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.72
Log Po/w (XLOGP3) :	10.05
Log Po/w (WLOGP) :	9.34
Log Po/w (MLOGP) :	5.27
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	7.19

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.98
Solubility :	0.0000000748 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.6
Solubility :	0.0000000018 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.57
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.25

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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