(1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11R,11aR)- 3-(1,1-Dimethylethyl)hexahydro-2,4,7b,11-tetrahydrox

Introduction

CAS No. :	15291-76-6	MDL No. :	MFCD06642603
Formula :	C20H24O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	440.40	Pubchem ID :	-
Synonyms :	BN-52022;1,7-dihydroxy Ginkgolide A	Chemical Name :	(1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11R,11aR)- 3-(1,1-Dimethylethyl)hexahydro-2,4,7b,11-tetrahydroxy-8-methyl-9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3′,2′:3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	1
Num. H-bond acceptors :	11.0
Num. H-bond donors :	4.0
Molar Refractivity :	94.45
TPSA :	169.05 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) :	-9.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-1.36
Log Po/w (WLOGP) :	-2.4
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-0.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	9.91 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	8.99 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.06
Solubility :	500.0 mg/ml ; 1.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.48

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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