(3S,4S,5R,6R)-6-((Benzoyloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrabenzoate

Introduction

CAS No. :	96996-90-6	MDL No. :	MFCD02683389
Formula :	C41H32O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJNMLNFZFGSWQR-HKNOGKPYSA-N
M.W :	700.69	Pubchem ID :	11600102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.15
Num. rotatable bonds :	16
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	183.93
TPSA :	140.73 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.28
Log Po/w (XLOGP3) :	8.92
Log Po/w (WLOGP) :	6.1
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	5.81

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.17
Solubility :	0.000000469 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.76
Solubility :	0.0000000012 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.85
Solubility :	0.00000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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