2-(2-((tert-Butoxycarbonyl)amino)-6-oxo-1H-purin-9(6H)-yl)acetic acid

Introduction

CAS No. :	1028077-12-4	MDL No. :	MFCD24466541
Formula :	C12H15N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CALJQZKJKDPZDN-UHFFFAOYSA-N
M.W :	309.28	Pubchem ID :	135742625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	76.24
TPSA :	139.2 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.2
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	3.44 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-2.95
Solubility :	0.346 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	3.37 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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