(Z)-4-((1S,3aR,5S,11R,14aS)-8-Hydroxy-2,2,11-trimethyl-13-(3-methylbut-2-en-1-yl)-11-(4-methylpent-3

Introduction

CAS No. :	2752-65-0	MDL No. :	MFCD16878985
Formula :	C38H44O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	628.75	Pubchem ID :	-
Synonyms :	Beta-Guttiferrin;GA;Cambogic acid;Beta-Guttilactone;B-Guttiferrin;β-Guttiferin;Guttic Acid;Guttatic Acid	Chemical Name :	(Z)-4-((1S,3aR,5S,11R,14aS)-8-Hydroxy-2,2,11-trimethyl-13-(3-methylbut-2-en-1-yl)-11-(4-methylpent-3-en-1-yl)-4,7-dioxo-1,2,5,7-tetrahydro-11H-1,5-methanofuro[3,2-g]pyrano[3,2-b]xanthen-3a(4H)-yl)-2-methylbut-2-enoic acid

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	177.62
TPSA :	119.36 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 :	Yes
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.11
Log Po/w (XLOGP3) :	7.33
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	7.81
Consensus Log Po/w :	6.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.92
Solubility :	0.00000748 mg/ml ; 0.0000000119 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.66
Solubility :	0.000000136 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000389 mg/ml ; 0.0000000618 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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