3-Methyl-3H-purin-6-amine

Introduction

CAS No. :	5142-23-4	MDL No. :	MFCD00010531
Formula :	C6H7N5	Boiling Point :	-
Linear Structure Formula :	N4C5H2(CH3)(NH2)	InChI Key :	ZPBYVFQJHWLTFB-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	135398661
Synonyms :	3-MA;NSC 66389;3-Methyladenine, NSC 66389	Chemical Name :	3-Methyl-3H-purin-6-amine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.99
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.03

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 :	14.8 mg/ml ; 0.0989 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	57.8 mg/ml ; 0.388 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.66 mg/ml ; 0.0447 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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