3-(3-(3-Hydroxyphenyl)prop-2-yn-1-yl)-1,7-dimethyl-8-(methylsulfonyl)-3,7-dihydro-1H-purine-2,6-dion

Introduction

CAS No. :	2093393-05-4	MDL No. :	N/A
Formula :	C17H16N4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTQLCNOQWGSELY-UHFFFAOYSA-N
M.W :	388.40	Pubchem ID :	134691750
Synonyms :		Chemical Name :	3-(3-(3-Hydroxyphenyl)prop-2-yn-1-yl)-1,7-dimethyl-8-(methylsulfonyl)-3,7-dihydro-1H-purine-2,6-dione

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.42
TPSA :	124.57 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) :	-8.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.437 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.533 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.433 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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:

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