4-Oxo-4-(((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i

Introduction

CAS No. :	88495-63-0	MDL No. :	MFCD00866204
Formula :	C19H28O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	384.42	Pubchem ID :	-
Synonyms :	Artesunic Acid;WR-256283;HSDB-7458;SM-804;Armax 200;NSC 712571	Chemical Name :	4-Oxo-4-(((3R,5aS,6R,8aS,9R,10R,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)oxy)butanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.46
TPSA :	100.52 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	2.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.321 mg/ml ; 0.000836 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0937 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	7.22 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	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