4-Nitrophenyl β-D-xylopyranoside

Introduction

CAS No. :	2001-96-9	MDL No. :	MFCD00047519
Formula :	C11H13NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLJYKRYCCUGBBV-YTWAJWBKSA-N
M.W :	271.22	Pubchem ID :	91509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.44
TPSA :	124.97 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.59
Log Po/w (MLOGP) :	-1.36
Log Po/w (SILICOS-IT) :	-2.35
Consensus Log Po/w :	-0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	12.3 mg/ml ; 0.0454 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	4.08 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	271.0 mg/ml ; 1.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.84

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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