(2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-3-((2R,5S)-5-(2-Hydroxypropan-2-yl)-2-methyltetrahydrofuran-

Introduction

CAS No. :	78574-94-4	MDL No. :	MFCD24849201
Formula :	C30H50O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WENNXORDXYGDTP-UOUCMYEWSA-N
M.W :	490.72	Pubchem ID :	13943286
Synonyms :	Astramembrangenin;Cyclosieversigenin;Cyclogalegenol	Chemical Name :	(2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-3-((2R,5S)-5-(2-Hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthrene-4,7,9-triol

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	138.15
TPSA :	90.15 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.51
Solubility :	0.00152 mg/ml ; 0.00000309 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000503 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0232 mg/ml ; 0.0000472 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	7.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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