(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-nitrophenoxy)tetrahydro-2H-pyran-2-carboxylic acid

Introduction

CAS No. :	10344-94-2	MDL No. :	MFCD00036210
Formula :	C12H13NO9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSUILVWOWLUOEU-GOVZDWNOSA-N
M.W :	315.23	Pubchem ID :	82565
Synonyms :	pNPG_1	Chemical Name :	(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-nitrophenoxy)tetrahydro-2H-pyran-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	70.02
TPSA :	162.27 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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	-1.9
Log Po/w (SILICOS-IT) :	-3.32
Consensus Log Po/w :	-1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	7.36 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-2.79
Solubility :	0.508 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.88
Solubility :	2360.0 mg/ml ; 7.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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