2-Hydroxy-1,2-bis(4-methoxyphenyl)ethanone

Introduction

CAS No. :	119-52-8	MDL No. :	MFCD00008411
Formula :	C16H16O4	Boiling Point :	No data available
Linear Structure Formula :	CH3OC6H4C(O)CH(OH)C6H4OCH3	InChI Key :	LRRQSCPPOIUNGX-UHFFFAOYSA-N
M.W :	272.30	Pubchem ID :	95415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.27
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.29

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 :	0.308 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.367 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00697 mg/ml ; 0.0000256 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
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