5-(((2R,3R,4R,5R,6R)-3-Acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pentano

Introduction

CAS No. :	1159408-54-4	MDL No. :	MFCD30802159
Formula :	C19H29NO11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIMKBXFSXWOMDK-IQZDNPOKSA-N
M.W :	447.43	Pubchem ID :	127243363
Synonyms :		Chemical Name :	5-(((2R,3R,4R,5R,6R)-3-Acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.74
Num. rotatable bonds :	15
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.13
TPSA :	163.76 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.19

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	28.1 mg/ml ; 0.0628 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	2.27 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	14.5 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.02

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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