5'-O-Acetyl-2',3'-O-isopropylideneadenosine

Introduction

CAS No. :	15888-38-7	MDL No. :	MFCD00005755
Formula :	C15H19N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	349.34	Pubchem ID :	-
Synonyms :	5’-Acetyl-2’,3’-isopropylidene Adenosine	Chemical Name :	5'-O-Acetyl-2',3'-O-isopropylideneadenosine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.6
TPSA :	123.61 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) :	-8.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	5.45 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	5.35 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	4.73 mg/ml ; 0.0136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P262	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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