1-Phenyl-2,5,8,11-tetraoxatridecan-13-yl methanesulfonate

Introduction

CAS No. :	477781-69-4	MDL No. :	MFCD30342472
Formula :	C16H26O7S	Boiling Point :	-
Linear Structure Formula :	C9H4O7H16SC7H6	InChI Key :	DAODDIFNUYIKRO-UHFFFAOYSA-N
M.W :	362.44	Pubchem ID :	24180090
Synonyms :		Chemical Name :	1-Phenyl-2,5,8,11-tetraoxatridecan-13-yl methanesulfonate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	15
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.06
TPSA :	88.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	8.52 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	3.76 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00357 mg/ml ; 0.00000984 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-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