(2R,3S,4R,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)-5-(((2,2,2-trichloroethoxy)carbonyl)amino)tetrahyd

Introduction

CAS No. :	187022-49-7	MDL No. :	MFCD15072189
Formula :	C21H24Cl3NO9S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	572.84	Pubchem ID :	-
Synonyms :		Chemical Name :	(2R,3S,4R,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)-5-(((2,2,2-trichloroethoxy)carbonyl)amino)tetrahydro-2H-pyran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.52
Num. rotatable bonds :	14
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	127.19
TPSA :	151.76 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00651 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.61
Solubility :	0.000141 mg/ml ; 0.000000246 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00731 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.47

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

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