Ethyl 3-(4-(benzyloxy)-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate

Introduction

CAS No. :	151541-15-0	MDL No. :	MFCD28399423
Formula :	C27H30O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZDAVWPNTDXBJO-UHFFFAOYSA-N
M.W :	482.52	Pubchem ID :	15128075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.3
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.55
TPSA :	92.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.39
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.0034 mg/ml ; 0.00000706 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000379 mg/ml ; 0.000000785 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000138 mg/ml ; 0.0000000285 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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