(R)-1-(6-Amino-9H-purin-9-yl)propan-2-ol

Introduction

CAS No. :	14047-28-0	MDL No. :	MFCD07369451
Formula :	C8H11N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJZYTEBKXLVLMY-RXMQYKEDSA-N
M.W :	193.21	Pubchem ID :	445211
Synonyms :		Chemical Name :	(R)-1-(6-Amino-9H-purin-9-yl)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.77
TPSA :	89.85 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	14.5 mg/ml ; 0.0753 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	18.8 mg/ml ; 0.0971 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	10.8 mg/ml ; 0.0561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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