(R)-N-(3-(3-Amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-f

Introduction

CAS No. :	1286770-55-5	MDL No. :	MFCD28963974
Formula :	C17H17F2N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHYKUSGACIYRML-KRWDZBQOSA-N
M.W :	409.41	Pubchem ID :	51352361
Synonyms :	MK-8931	Chemical Name :	(R)-N-(3-(3-Amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.82
TPSA :	126.13 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.644 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.631 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.00117 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.87

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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