Decyl 4-hydroxybenzoate

Introduction

CAS No. :	69679-30-7	MDL No. :	MFCD01661520
Formula :	C17H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMMXJVUYXPXLPY-UHFFFAOYSA-N
M.W :	278.39	Pubchem ID :	50609
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.01
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	6.45
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00209 mg/ml ; 0.00000749 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.22
Solubility :	0.0000167 mg/ml ; 0.00000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000805 mg/ml ; 0.00000289 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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