(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-Acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a

Introduction

CAS No. :	4339-72-4	MDL No. :	MFCD09752429
Formula :	C32H50O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIXNFYQZWDGQAE-DFHVBEEKSA-N
M.W :	498.74	Pubchem ID :	151202
Synonyms :	3-​O-​Acetyloleanolic acid;Oleanolic Acid Acetate;3-Acetyloleanolic Acid	Chemical Name :	(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-Acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	146.39
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	8.06
Log Po/w (WLOGP) :	7.8
Log Po/w (MLOGP) :	6.06
Log Po/w (SILICOS-IT) :	6.36
Consensus Log Po/w :	6.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.81
Solubility :	0.00000769 mg/ml ; 0.0000000154 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.25
Solubility :	0.00000028 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.73
Solubility :	0.0000933 mg/ml ; 0.000000187 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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