(R)-5-Fluoro-N-(4-fluoro-3-(3-imino-2,5-dimethyl-1,1-dioxido-1,2,4-thiadiazinan-5-yl)phenyl)picolina

Introduction

CAS No. :	2095432-65-6	MDL No. :	MFCD28963974
Formula :	C19H18F5N5O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNYVOIVLGITLBF-LMOVPXPDSA-N
M.W :	523.43	Pubchem ID :	129896720
Synonyms :	MK-8931 TFA;Verubecestat Trifluoroacetate;MK-8931	Chemical Name :	(R)-5-Fluoro-N-(4-fluoro-3-(3-imino-2,5-dimethyl-1,1-dioxido-1,2,4-thiadiazinan-5-yl)phenyl)picolinamide 2,2,2-trifluoroacetate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	5
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	120.1
TPSA :	160.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	2.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0321 mg/ml ; 0.0000613 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.0064 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.000581 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.04

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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