(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-Acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2

Introduction

CAS No. :	67416-61-9	MDL No. :	MFCD03788777
Formula :	C32H48O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMMGKOVEOFBCAU-BCDBGHSCSA-N
M.W :	512.72	Pubchem ID :	11168203
Synonyms :	Acetyl-11-keto-β-boswellic acid;3-O-acetyl-11-keto-β-Boswellic acid;Acetylketo-β-boswellic acid;3-acetyl-11-keto-β-Boswellic Acid	Chemical Name :	(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-Acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.84
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	146.85
TPSA :	80.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	7.22
Log Po/w (WLOGP) :	6.84
Log Po/w (MLOGP) :	5.14
Log Po/w (SILICOS-IT) :	5.67
Consensus Log Po/w :	5.7

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.37
Solubility :	0.0000219 mg/ml ; 0.0000000427 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.74
Solubility :	0.000000938 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.15
Solubility :	0.000362 mg/ml ; 0.000000706 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.41

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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