(1S,3aS,4R,7R,8aR)-1,4-Dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy

Introduction

CAS No. :	126054-77-1	MDL No. :	MFCD16621069
Formula :	C21H36O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNBLVYVBWDIWDM-BSLJOXIBSA-N
M.W :	448.50	Pubchem ID :	71307451
Synonyms :		Chemical Name :	(1S,3aS,4R,7R,8aR)-1,4-Dihydroxy-4-(hydroxymethyl)-1-methyl-7-(2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)octahydroazulen-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	107.34
TPSA :	177.14 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-2.21
Log Po/w (WLOGP) :	-1.94
Log Po/w (MLOGP) :	-1.95
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-1.12

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	56.7 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	47.2 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.58
Solubility :	1710.0 mg/ml ; 3.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.05

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