rel-(9R,10S)-9,10,16-Trihydroxyhexadecanoic acid

Introduction

CAS No. :	533-87-9	MDL No. :	MFCD00135596
Formula :	C16H32O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	304.42	Pubchem ID :	-
Synonyms :	(±)-erythro-Aleuritic acid;α-Aleuritic acid	Chemical Name :	rel-(9R,10S)-9,10,16-Trihydroxyhexadecanoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	15
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	84.28
TPSA :	97.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.55 mg/ml ; 0.00509 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0205 mg/ml ; 0.0000673 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.405 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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