4'-Demethylepipodophyllotoxin

Introduction

CAS No. :	6559-91-7	MDL No. :	MFCD00189421
Formula :	C21H20O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVCVYCSAAZQOJI-JHQYFNNDSA-N
M.W :	400.38	Pubchem ID :	122797
Synonyms :	4'-O-demethylepipodophyllotoxin;4'-DMEP;(−)-4′-Demethylepipodophyllotoxin;DMEP;VM-26;NSC-122819;4-Demethylepipodophyllotoxin

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.38
TPSA :	103.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.13 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.135 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0347 mg/ml ; 0.0000867 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.53

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