Beta-elemonicacid

Introduction

CAS No. :	28282-25-9	MDL No. :
Formula :	C30H46O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	454.68	Pubchem ID :	-
Synonyms :	Elemadienonic Acid;3-Oxotirucallenoic Acid;3-oxo Tirucallic Acid;Beta-Elemonic acid	Chemical Name :	Beta-elemonicacid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.85
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	7.15
Log Po/w (WLOGP) :	7.75
Log Po/w (MLOGP) :	5.63
Log Po/w (SILICOS-IT) :	7.33
Consensus Log Po/w :	6.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.83
Solubility :	0.0000667 mg/ml ; 0.000000147 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.11
Solubility :	0.00000351 mg/ml ; 0.0000000077 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.85
Solubility :	0.0000642 mg/ml ; 0.000000141 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.77

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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