(2S,3R,4S,5S,6S)-2-(2-Formyl-4-nitrophenoxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl tria

Introduction

CAS No. :	148579-83-3	MDL No. :	MFCD31814468
Formula :	C20H21NO13	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPLDMUGULFEJJK-KVIJGQROSA-N
M.W :	483.38	Pubchem ID :	10767162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	12
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.94
TPSA :	186.55 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	1.01 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.0243 mg/ml ; 0.0000502 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	12.5 mg/ml ; 0.0258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.95

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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