(2S,3R,4S,5S,6R)-2-(2-Chloro-4-nitrophenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Introduction

CAS No. :	120221-14-9	MDL No. :	MFCD00037475
Formula :	C12H14ClNO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJCVBKZRKNFZOD-RMPHRYRLSA-N
M.W :	335.69	Pubchem ID :	18651654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	74.42
TPSA :	145.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	-2.22
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	3.9 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.632 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	219.0 mg/ml ; 0.653 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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