tert-Butyl(((3aR,4R,6aR)-5-fluoro-2,2-dimethyl-6-((trityloxy)methyl)-4,6a-dihydro-3aH-cyclopenta[d][

Introduction

CAS No. :	805245-41-4	MDL No. :	MFCD25977137
Formula :	C44H45FO4Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGVFROJJJDOTDT-RJBDQUNGSA-N
M.W :	684.91	Pubchem ID :	86268842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	50
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.27
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	200.39
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.04
Log Po/w (XLOGP3) :	9.7
Log Po/w (WLOGP) :	9.01
Log Po/w (MLOGP) :	6.04
Log Po/w (SILICOS-IT) :	8.18
Consensus Log Po/w :	7.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.92
Solubility :	0.0000000832 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.39
Solubility :	0.0000000278 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.75
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.63

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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