7H-Purine-2,6-diamine

Introduction

CAS No. :	1904-98-9	MDL No. :	MFCD00071537
Formula :	C5H6N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSSXOMSJDRHRMC-UHFFFAOYSA-N
M.W :	150.14	Pubchem ID :	30976
Synonyms :	7H-Purine-2,6-diamine	Chemical Name :	7H-Purine-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.49
TPSA :	106.5 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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.27
Log Po/w (XLOGP3) :	-0.59
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	14.9 mg/ml ; 0.0989 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	10.0 mg/ml ; 0.0668 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.58 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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