9-(2-Hydroxyethyl)adenine

Introduction

CAS No. :	707-99-3	MDL No. :	MFCD04220770
Formula :	C7H9N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAQOTZQDXZDBJK-UHFFFAOYSA-N
M.W :	179.18	Pubchem ID :	242652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.96
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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	-0.84
Log Po/w (WLOGP) :	-0.59
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	28.3 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	48.6 mg/ml ; 0.271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	10.9 mg/ml ; 0.061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine