(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-1

Introduction

CAS No. :	63968-64-9	MDL No. :	MFCD00081057
Formula :	C15H22O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	282.33	Pubchem ID :	-
Synonyms :	Qinghaosu;NSC 369397;Artemisinin, also known as qinghaosu (Chinese: 青蒿素)	Chemical Name :	(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-Trimethyloctahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.38
TPSA :	53.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.108 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0571 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.61 mg/ml ; 0.00925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	6.13

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:

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