Micheliolide

Introduction

CAS No. :	68370-47-8	MDL No. :	MFCD27953044
Formula :	C15H20O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDJAFOWISVMOJY-PWNZVWSESA-N
M.W :	248.32	Pubchem ID :	442279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.41
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.48 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.99 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.501 mg/ml ; 0.00202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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