Purin-6-amine

Introduction

CAS No. :	73-24-5	MDL No. :	MFCD00041790
Formula :	C5H5N5	Boiling Point :	-
Linear Structure Formula :	N4C5H3(NH2)	InChI Key :	GFFGJBXGBJISGV-UHFFFAOYSA-N
M.W :	135.13	Pubchem ID :	190
Synonyms :	6-Aminopurine;Vitamin B4;NSC 14666	Chemical Name :	Purin-6-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.09
TPSA :	80.48 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	13.2 mg/ml ; 0.0977 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	27.5 mg/ml ; 0.204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.27 mg/ml ; 0.0168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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