(2aS,4S,5'R,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR)-5',6a,8a,9-Tetramethyldocosahydrospiro[naphtho[2'

Introduction

CAS No. :	77-60-1	MDL No. :	MFCD00067287
Formula :	C27H44O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMBQZIIUCVWOCD-MFRNJXNGSA-N
M.W :	416.64	Pubchem ID :	99516
Synonyms :	NSC 93754	Chemical Name :	(2aS,4S,5'R,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR)-5',6a,8a,9-Tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.07
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.55
Log Po/w (XLOGP3) :	6.49
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	5.08
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	5.24

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.51
Solubility :	0.000128 mg/ml ; 0.000000308 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.1
Solubility :	0.0000332 mg/ml ; 0.0000000797 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.0129 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.88

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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