(E)-3-(3-chlorophenyl)-N-(2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino)-2-oxoethyl)acry

Introduction

CAS No. :	1550008-55-3	MDL No. :	MFCD30187519
Formula :	C17H21ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJCDZIDKYKCOMZ-AATRIKPKSA-N
M.W :	384.88	Pubchem ID :	51003603
Synonyms :	CID-51003603	Chemical Name :	(E)-3-(3-chlorophenyl)-N-(2-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(methyl)amino)-2-oxoethyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.75
TPSA :	91.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.368 mg/ml ; 0.000957 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.213 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0244 mg/ml ; 0.0000634 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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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