4-Amino-7-(β-D-ribofuranosyl)pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	69-33-0	MDL No. :	MFCD00056012
Formula :	C11H14N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDZZVAMISRMYHH-KCGFPETGSA-N
M.W :	266.25	Pubchem ID :	6245
Synonyms :	7-Deazaadenosine;7-DZA;U 10071;Tubercidine;TBC;Sparsomycin A;SKI 26996;B 120121;Antibiotic XK 101-1;NSC 56408	Chemical Name :	4-Amino-7-(β-D-ribofuranosyl)pyrrolo[2,3-d]pyrimidine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.88
TPSA :	126.65 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) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	-1.1
Log Po/w (WLOGP) :	-1.69
Log Po/w (MLOGP) :	-1.65
Log Po/w (SILICOS-IT) :	-1.87
Consensus Log Po/w :	-1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	25.6 mg/ml ; 0.0963 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	22.7 mg/ml ; 0.0852 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.04
Solubility :	289.0 mg/ml ; 1.09 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P301+P310	UN#:	3462
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

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