6-(Cyclohexylmethoxy)-9H-purin-2-amine

Introduction

CAS No. :	161058-83-9	MDL No. :	MFCD05664734
Formula :	C12H17N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWGXGTJJAOZBNW-UHFFFAOYSA-N
M.W :	247.30	Pubchem ID :	4564
Synonyms :	O6-(Cyclohexylmethyl)guanine;O(6)-Cyclohexylmethylguanine	Chemical Name :	6-(Cyclohexylmethoxy)-9H-purin-2-amine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.31
TPSA :	89.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.208 mg/ml ; 0.000839 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0273 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0996 mg/ml ; 0.000403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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