(S)-2-((R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl palmitate

Introduction

CAS No. :	137-66-6	MDL No. :	MFCD00005377
Formula :	C22H38O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAQJMLQRFWZOBN-LAUBAEHRSA-N
M.W :	414.53	Pubchem ID :	54680660
Synonyms :	L-Ascorbic acid 6-hexadecanoate;6-O-Palmitoyl-L-ascorbic acid;HSDB 418;CCRIS 3930;BRN 0096552;6-Palmitoylascorbic acid;Vitamin C palmitate;NSC 402451;Ascorbylpalmitic Acid	Chemical Name :	(S)-2-((R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl palmitate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	18
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.16
TPSA :	113.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.26
Log Po/w (XLOGP3) :	6.26
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	4.86
Consensus Log Po/w :	4.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00283 mg/ml ; 0.00000682 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.43
Solubility :	0.00000155 mg/ml ; 0.0000000038 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00756 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.12

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

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