(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,1

Introduction

CAS No. :	751-03-1	MDL No. :	MFCD00075888
Formula :	C26H30O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAYJEFRPIKEYBL-OASIGRBWSA-N
M.W :	454.51	Pubchem ID :	119041
Synonyms :	AI3-37934;CCRIS 8657	Chemical Name :	(1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(furan-3-yl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromene-3,5,9(3aH,4bH,6H)-trione

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.65
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.73
TPSA :	95.34 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00918 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00668 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.00123 mg/ml ; 0.00000271 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.39

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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