Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate

Introduction

CAS No. :	321661-62-5	MDL No. :	MFCD12912406
Formula :	C18H26O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVVWQQKSNZLUQA-UHFFFAOYSA-N
M.W :	322.40	Pubchem ID :	10687292
Synonyms :	Csn-B;Dothiorelone G	Chemical Name :	Ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.2
TPSA :	83.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0202 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000265 mg/ml ; 0.000000822 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00429 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.08

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