Isorhamnetin-3-O-Neohespeidoside

Introduction

CAS No. :	55033-90-4	MDL No. :	MFCD11042252
Formula :	C28H32O16	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHLKSZBFIJJREC-SPSUIZEHSA-N
M.W :	624.54	Pubchem ID :	11664505
Synonyms :	Calendoflavoside;Isorhamnetin 3-O-neohesperoside;Isorhamnetin-3-O-neohesperidine;Isorhamnetin-3-O-nehesperridin;Isorhamnetin 3-O-neohesperidoside	Chemical Name :	Isorhamnetin-3-O-Neohespeidoside

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	16.0
Num. H-bond donors :	9.0
Molar Refractivity :	145.85
TPSA :	258.43 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-1.38
Log Po/w (MLOGP) :	-3.69
Log Po/w (SILICOS-IT) :	-1.55
Consensus Log Po/w :	-0.91

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.342 mg/ml ; 0.000548 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.0175 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	66.6 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.65

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