Adenosine 5'-diphosphate

Introduction

CAS No. :	58-64-0	MDL No. :	MFCD00066473
Formula :	C10H15N5O10P2	Boiling Point :	-
Linear Structure Formula :	C5H2N4(NH2)C4OH4(OH)2CH2O(PO(OH)O)2H	InChI Key :	XTWYTFMLZFPYCI-KQYNXXCUSA-N
M.W :	427.20	Pubchem ID :	6022
Synonyms :	Adenosine diphosphate;ADP;Ado-5'-P-P;5′-ADP;adenosine pyrophosphate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	13.0
Num. H-bond donors :	6.0
Molar Refractivity :	84.49
TPSA :	252.22 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.53
Log Po/w (XLOGP3) :	-4.62
Log Po/w (WLOGP) :	-2.06
Log Po/w (MLOGP) :	-4.15
Log Po/w (SILICOS-IT) :	-4.63
Consensus Log Po/w :	-3.2

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.57
Solubility :	1590.0 mg/ml ; 3.73 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.05
Solubility :	378.0 mg/ml ; 0.884 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.15
Solubility :	59800.0 mg/ml ; 140.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.62

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

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