Adenosine 5'-diphosphate bis(cyclohexylammonium) salt

Introduction

CAS No. :	102029-87-8	MDL No. :	MFCD00058338
Formula :	C22H41N7O10P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	625.55	Pubchem ID :	-
Synonyms :		Chemical Name :	Adenosine 5'-diphosphate bis(cyclohexylammonium) salt

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.77
Num. rotatable bonds :	6
Num. H-bond acceptors :	15.0
Num. H-bond donors :	8.0
Molar Refractivity :	147.59
TPSA :	304.26 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) :	-15.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	-6.98
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-2.62
Log Po/w (SILICOS-IT) :	-4.63
Consensus Log Po/w :	-2.24

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.91
Solubility :	5110.0 mg/ml ; 8.18 mol/l
Class :	Highly soluble
Log S (Ali) :	1.3
Solubility :	12600.0 mg/ml ; 20.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.15
Solubility :	87600.0 mg/ml ; 140.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.17

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:

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