N-(3-((4aS,7aS)-2-Amino-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-flu

Introduction

CAS No. :	1262036-49-6	MDL No. :	MFCD24387533
Formula :	C18H17ClF2N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHHMCINLHBUFHB-GHDSXOKHSA-N
M.W :	426.87	Pubchem ID :	50902942
Synonyms :	LY2886721 hydrochloride	Chemical Name :	N-(3-((4aS,7aS)-2-Amino-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-fluoropicolinamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.38
TPSA :	114.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0458 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-4.32
Solubility :	0.0204 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000452 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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