N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-4-oxo-7-(3-(trifluoromethyl)phenyl)-4,5-dihydrot

Introduction

CAS No. :	1714146-59-4	MDL No. :	MFCD28952791
Formula :	C22H22F3N3O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRUWGLUCNBMGPS-UHFFFAOYSA-N
M.W :	497.55	Pubchem ID :	91668541
Synonyms :	GSK602	Chemical Name :	N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-5-ethyl-4-oxo-7-(3-(trifluoromethyl)phenyl)-4,5-dihydrothieno[3,2-c]pyridine-2-carboximidamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.84
TPSA :	128.64 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	6.49
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00574 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.00107 mg/ml ; 0.00000215 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.3
Solubility :	0.000025 mg/ml ; 0.0000000502 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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