N3,N5,3'-Trimethyl-4'-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)

Introduction

CAS No. :	1373346-85-0	MDL No. :	MFCD32689437
Formula :	C23H28N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPNXCPWXQQMNFG-WCZGSDDISA-N
M.W :	460.48	Pubchem ID :	57413592
Synonyms :		Chemical Name :	N3,N5,3'-Trimethyl-4'-(((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-[1,1'-biphenyl]-3,5-dicarboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	116.98
TPSA :	157.58 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	1.64 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.605 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0795 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.96

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

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