(1S,6bR,9aS,11R,11bR)-1-(Methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decah

Introduction

CAS No. :	19545-26-7	MDL No. :	MFCD00133927
Formula :	C23H24O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDLHCMPXEPAAMD-QAIWCSMKSA-N
M.W :	428.43	Pubchem ID :	312145
Synonyms :	SL-2052;KY 12420;NSC 627609;BRN 0067676	Chemical Name :	(1S,6bR,9aS,11R,11bR)-1-(Methoxymethyl)-9a,11b-dimethyl-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.71
TPSA :	109.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	2.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.344 mg/ml ; 0.000803 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.367 mg/ml ; 0.000857 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00301 mg/ml ; 0.00000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P271	UN#:	N/A
Hazard Statements:	H302+H332	Packing Group:	N/A
GHS Pictogram:

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