2-Amino-9-((2R,3R,3aS,7aR,9R,10R,10aS,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-di

Introduction

CAS No. :	849214-04-6	MDL No. :	N/A
Formula :	C20H24N10O13P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFCBNSCSPXMEBK-INFSMZHSSA-N
M.W :	674.41	Pubchem ID :	135471108
Synonyms :	Cyclic GMP-AMP;3',3'-cGAMP	Chemical Name :	2-Amino-9-((2R,3R,3aS,7aR,9R,10R,10aS,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9]tetraoxa[2,8]diphosphacyclododecin-2-yl)-3,9-dihydro-6H-purin-6-one

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	18.0
Num. H-bond donors :	7.0
Molar Refractivity :	143.29
TPSA :	349.27 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) :	-14.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.7
Log Po/w (XLOGP3) :	-6.34
Log Po/w (WLOGP) :	-2.97
Log Po/w (MLOGP) :	-4.95
Log Po/w (SILICOS-IT) :	-6.51
Consensus Log Po/w :	-4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	434.0 mg/ml ; 0.644 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	333.0 mg/ml ; 0.493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.31
Solubility :	13800.0 mg/ml ; 20.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.42

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

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