7H-Purin-6-amine hydrochloride hydrate (2:2:1)

Introduction

CAS No. :	6055-72-7	MDL No. :	MFCD00150864
Formula :	C10H14Cl2N10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYRDTAUFFBYTHA-UHFFFAOYSA-N
M.W :	361.19	Pubchem ID :	24211900
Synonyms :	Adenine monohydrochloride hemihydrate	Chemical Name :	7H-Purin-6-amine hydrochloride hydrate (2:2:1)

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.1
TPSA :	89.71 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-1.26
Log Po/w (SILICOS-IT) :	0.47
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) :	-1.72
Solubility :	3.6 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	3.92 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.18 mg/ml ; 0.0168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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