4-((6-Amino-2-(2-methoxyethoxy)-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)benzoic acid

Introduction

CAS No. :	1062444-54-5	MDL No. :	MFCD32667006
Formula :	C16H17N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATISKRYGYNSRNP-UHFFFAOYSA-N
M.W :	359.34	Pubchem ID :	58019867
Synonyms :	TLR7 agonist T7;T7	Chemical Name :	4-((6-Amino-2-(2-methoxyethoxy)-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	92.45
TPSA :	145.35 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) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	2.53 mg/ml ; 0.00704 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.569 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0548 mg/ml ; 0.000152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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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