(1R,2S,3S,3aS,3a1R,4R,6aR,7aR,11aS,11bR)-Methyl 1,2,9-trihydroxy-8,11a-dimethyl-4-((3-methylbut-2-en

Introduction

CAS No. :	14907-98-3	MDL No. :	MFCD01746220
Formula :	C26H32O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZZYHIMVKOHVIH-VILODJCFSA-N
M.W :	520.53	Pubchem ID :	73432
Synonyms :	NSC 172924;Brusatol	Chemical Name :	(1R,2S,3S,3aS,3a1R,4R,6aR,7aR,11aS,11bR)-Methyl 1,2,9-trihydroxy-8,11a-dimethyl-4-((3-methylbut-2-enoyl)oxy)-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-3,3a1-(epoxymethano)dibenzo[de,g]chromene-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	3.0
Molar Refractivity :	124.13
TPSA :	165.89 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) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.258 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0559 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	11.7 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.5

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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