9H-Purin-6-amine sulfate

Introduction

CAS No. :	98537-53-2	MDL No. :	MFCD00075783
Formula :	C5H7N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	233.20	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	50.31
TPSA :	163.46 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.8
Log Po/w (XLOGP3) :	-1.25
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-2.13
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	26.6 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	4.8 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.92 mg/ml ; 0.0168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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