2',3'-o-Isopropylideneadenosine

Introduction

CAS No. :	362-75-4	MDL No. :	MFCD00005756
Formula :	C13H17N5O4	Boiling Point :	-
Linear Structure Formula :	HOCH2C4H4O(O2C(CH3)2)N5C5H4	InChI Key :	LCCLUOXEZAHUNS-WOUKDFQISA-N
M.W :	307.31	Pubchem ID :	2723654
Synonyms :	2',3'-O-Isopropylideneadenosine	Chemical Name :	2',3'-o-Isopropylideneadenosine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.87
TPSA :	117.54 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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	13.6 mg/ml ; 0.0441 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	24.6 mg/ml ; 0.0802 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	17.6 mg/ml ; 0.0574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine