(4aR,6R,7R,7aS)-6-(6-Amino-9H-purin-9-yl)-2,7-dihydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphin

Introduction

CAS No. :	60-92-4	MDL No. :	MFCD00005845
Formula :	C10H12N5O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVOMOUWHDPKRLL-KQYNXXCUSA-N
M.W :	329.21	Pubchem ID :	6076
Synonyms :	Cyclic adenosine monophosphate;Adenosine cyclic 3', 5'-monophosphate;NSC 143670;NSC 94017;Adenosine 3',5'-cyclic monophosphate;Adenosine Cyclophosphate;cAMP	Chemical Name :	(4aR,6R,7R,7aS)-6-(6-Amino-9H-purin-9-yl)-2,7-dihydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	70.23
TPSA :	164.65 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) :	-10.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	-2.96
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	-1.9
Log Po/w (SILICOS-IT) :	-2.54
Consensus Log Po/w :	-1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	184.0 mg/ml ; 0.558 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	380.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.49
Solubility :	1030.0 mg/ml ; 3.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.3

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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